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@article{DBLP:journals/jcisd/AbdoS11,
author = {Ammar Abdo and
Naomie Salim},
title = {New Fragment Weighting Scheme for the Bayesian Inference Network in
Ligand-Based Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {1},
pages = {25--32},
year = {2011},
url = {https://doi.org/10.1021/ci100232h},
doi = {10.1021/CI100232H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AbdoS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AgrafiotisLSRIJAF11,
author = {Dimitris K. Agrafiotis and
Victor S. Lobanov and
Maxim Shemanarev and
Dmitrii N. Rassokhin and
Sergei Izrailev and
Edward P. Jaeger and
Simson Alex and
Michael Farnum},
title = {Efficient Substructure Searching of Large Chemical Libraries: The
{ABCD} Chemical Cartridge},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3113--3130},
year = {2011},
url = {https://doi.org/10.1021/ci200413e},
doi = {10.1021/CI200413E},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AgrafiotisLSRIJAF11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AgrafiotisWSK11,
author = {Dimitris K. Agrafiotis and
John J. M. Wiener and
Andrew Skalkin and
Jeremy Kolpak},
title = {Single R-Group Polymorphisms (SRPs) and R-Cliffs: An Intuitive Framework
for Analyzing and Visualizing Activity Cliffs in a Single Analog Series},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {5},
pages = {1122--1131},
year = {2011},
url = {https://doi.org/10.1021/ci200054u},
doi = {10.1021/CI200054U},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AgrafiotisWSK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AhmedRBG11,
author = {Aqeel Ahmed and
Friedrich Rippmann and
Gerhard Barnickel and
Holger Gohlke},
title = {A Normal Mode-Based Geometric Simulation Approach for Exploring Biologically
Relevant Conformational Transitions in Proteins},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {7},
pages = {1604--1622},
year = {2011},
url = {https://doi.org/10.1021/ci100461k},
doi = {10.1021/CI100461K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AhmedRBG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AnderssonFR11,
author = {Patrik L. Andersson and
Jerker Fick and
Stefan Rannar},
title = {A Multivariate Chemical Similarity Approach to Search for Drugs of
Potential Environmental Concern},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1788--1794},
year = {2011},
url = {https://doi.org/10.1021/ci200107b},
doi = {10.1021/CI200107B},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AnderssonFR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AndreiniBCDR11,
author = {Claudia Andreini and
Ivano Bertini and
Gabriele Cavallaro and
Leonardo Decaria and
Antonio Rosato},
title = {A Simple Protocol for the Comparative Analysis of the Structure and
Occurrence of Biochemical Pathways Across Superkingdoms},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {3},
pages = {730--738},
year = {2011},
url = {https://doi.org/10.1021/ci100392q},
doi = {10.1021/CI100392Q},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AndreiniBCDR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AndrianovAT11,
author = {Alexander M. Andrianov and
Ivan V. Anishchenko and
Alexander V. Tuzikov},
title = {Discovery of Novel Promising Targets for Anti-AIDS Drug Developments
by Computer Modeling: Application to the {HIV-1} gp120 {V3} Loop},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2760--2767},
year = {2011},
url = {https://doi.org/10.1021/ci200255t},
doi = {10.1021/CI200255T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AndrianovAT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AndronicoRBB11,
author = {Alessio Andronico and
Arlo Z. Randall and
Ryan W. Benz and
Pierre Baldi},
title = {Data-Driven High-Throughput Prediction of the 3-D Structure of Small
Molecules: Review and Progress},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {4},
pages = {760--776},
year = {2011},
url = {https://doi.org/10.1021/ci100223t},
doi = {10.1021/CI100223T},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AndronicoRBB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AvramPSBK11,
author = {Sorin I. Avram and
Liliana M. Pacureanu and
Edward Seclaman and
Alina Bora and
Ludovic Kurunczi},
title = {{PLS-DA} - Docking Optimized Combined Energetic Terms {(PLSDA-DOCET)}
Protocol: {A} Brief Evaluation},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3169--3179},
year = {2011},
url = {https://doi.org/10.1021/ci2002268},
doi = {10.1021/CI2002268},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AvramPSBK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BadrinarayanS11,
author = {Preethi Badrinarayan and
G. Narahari Sastry},
title = {Sequence, Structure, and Active Site Analyses of p38 {MAP} Kinase:
Exploiting DFG-out Conformation as a Strategy to Design New Type {II}
Leads},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {1},
pages = {115--129},
year = {2011},
url = {https://doi.org/10.1021/ci100340w},
doi = {10.1021/CI100340W},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BadrinarayanS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaiNBAMPSGH11,
author = {Ruoli Bai and
Tam Luong Nguyen and
James C. Burnett and
Onur Atasoylu and
Murray H. G. Munro and
George R. Pettit and
Amos B. Smith III and
Rick Gussio and
Ernest Hamel},
title = {Interactions of Halichondrin {B} and Eribulin with Tubulin},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1393--1404},
year = {2011},
url = {https://doi.org/10.1021/ci200077t},
doi = {10.1021/CI200077T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BaiNBAMPSGH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Baldi11,
author = {Pierre Baldi},
title = {Data-Driven High-Throughput Prediction of the 3-D Structure of Small
Molecules: Review and Progress. {A} Response to the Letter by the
Cambridge Crystallographic Data Centre},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3029},
year = {2011},
url = {https://doi.org/10.1021/ci200460z},
doi = {10.1021/CI200460Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Baldi11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BallesterM11,
author = {Pedro J. Ballester and
John B. O. Mitchell},
title = {Comments on "Leave-Cluster-Out Cross-Validation Is Appropriate for
Scoring Functions Derived from Diverse Protein Data Sets": Significance
for the Validation of Scoring Functions},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1739--1741},
year = {2011},
url = {https://doi.org/10.1021/ci200057e},
doi = {10.1021/CI200057E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BallesterM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BeaserSBS11,
author = {Eric Beaser and
Jennifer K. Schwartz and
Caleb B. Bell III and
Edward I. Solomon},
title = {Hybrid Genetic Algorithm with an Adaptive Penalty Function for Fitting
Multimodal Experimental Data: Application to Exchange-Coupled Non-Kramers
Binuclear Iron Active Sites},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2164--2173},
year = {2011},
url = {https://doi.org/10.1021/ci2001296},
doi = {10.1021/CI2001296},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BeaserSBS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BergeronMKBB11,
author = {Charles Bergeron and
Gregory M. Moore and
Michael P. Krein and
Curt M. Breneman and
Kristin P. Bennett},
title = {Exploiting Domain Knowledge for Improved Quantitative High-Throughput
Screening Curve Fitting},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2808--2820},
year = {2011},
url = {https://doi.org/10.1021/ci200210d},
doi = {10.1021/CI200210D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BergeronMKBB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BhuniaRS11,
author = {Shome S. Bhunia and
Kuldeep K. Roy and
Anil K. Saxena},
title = {Profiling the Structural Determinants for the Selectivity of Representative
Factor-Xa and Thrombin Inhibitors Using Combined Ligand-Based and
Structure-Based Approaches},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1966--1985},
year = {2011},
url = {https://doi.org/10.1021/ci200185q},
doi = {10.1021/CI200185Q},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BhuniaRS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BielerHKS11,
author = {Michael Bieler and
Ralf Heilker and
Herbert K{\"{o}}ppen and
Gisbert Schneider},
title = {Assay Related Target Similarity {(ARTS)} - Chemogenomics Approach
for Quantitative Comparison of Biological Targets},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1897--1905},
year = {2011},
url = {https://doi.org/10.1021/ci200105t},
doi = {10.1021/CI200105T},
timestamp = {Fri, 27 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BielerHKS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BlumDBMBBR11,
author = {Lorenz C. Blum and
Ruud van Deursen and
Sonia Bertrand and
Milena Mayer and
Justus J. B{\"{u}}rgi and
Daniel Bertrand and
Jean{-}Louis Reymond},
title = {Discovery of {\(\alpha\)}7-Nicotinic Receptor Ligands by Virtual Screening
of the Chemical Universe Database {GDB-13}},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3105--3112},
year = {2011},
url = {https://doi.org/10.1021/ci200410u},
doi = {10.1021/CI200410U},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BlumDBMBBR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BoroskyL11,
author = {Gabriela L. Borosky and
Susana Lin},
title = {Computational Modeling of the Catalytic Mechanism of Human Placental
Alkaline Phosphatase {(PLAP)}},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2538--2548},
year = {2011},
url = {https://doi.org/10.1021/ci200228s},
doi = {10.1021/CI200228S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BoroskyL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BowmanM11,
author = {Anna L. Bowman and
Alexandros Makriyannis},
title = {Approximating Protein Flexibility through Dynamic Pharmacophore Models:
Application to Fatty Acid Amide Hydrolase {(FAAH)}},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3247--3253},
year = {2011},
url = {https://doi.org/10.1021/ci200371z},
doi = {10.1021/CI200371Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BowmanM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BrehmK11,
author = {Martin Brehm and
Barbara Kirchner},
title = {{TRAVIS} - {A} Free Analyzer and Visualizer for Monte Carlo and Molecular
Dynamics Trajectories},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {2007--2023},
year = {2011},
url = {https://doi.org/10.1021/ci200217w},
doi = {10.1021/CI200217W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BrehmK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BurgerTA11,
author = {Steven K. Burger and
David C. Thompson and
Paul W. Ayers},
title = {Quantum Mechanics/Molecular Mechanics Strategies for Docking Pose
Refinement: Distinguishing between Binders and Decoys in Cytochrome
\emph{c} Peroxidase},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {1},
pages = {93--101},
year = {2011},
url = {https://doi.org/10.1021/ci100329z},
doi = {10.1021/CI100329Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BurgerTA11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CaballeroAJ11,
author = {Julio Caballero and
Jans H. Alzate{-}Morales and
Ariela Vergara Jaque},
title = {Investigation of the Differences in Activity between Hydroxycycloalkyl
{N1} Substituted Pyrazole Derivatives As Inhibitors of B-Raf Kinase
by Using Docking, Molecular Dynamics, QM/MM, and Fragment-Based \emph{De
Novo} Design: Study of Binding Mode of Diastereomer Compounds},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2920--2931},
year = {2011},
url = {https://doi.org/10.1021/ci200306w},
doi = {10.1021/CI200306W},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CaballeroAJ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CalvaresiZ11,
author = {Matteo Calvaresi and
Francesco Zerbetto},
title = {In Silico Carborane Docking to Proteins and Potential Drug Targets},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1882--1896},
year = {2011},
url = {https://doi.org/10.1021/ci200216z},
doi = {10.1021/CI200216Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CalvaresiZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Campagna-SlaterMNFNS11,
author = {Val{\'{e}}rie Campagna{-}Slater and
Man Wai Mok and
Kong T. Nguyen and
Miklos Feher and
Rafael Najmanovich and
Matthieu Schapira},
title = {Structural Chemistry of the Histone Methyltransferases Cofactor Binding
Site},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {3},
pages = {612--623},
year = {2011},
url = {https://doi.org/10.1021/ci100479z},
doi = {10.1021/CI100479Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Campagna-SlaterMNFNS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CappelWBS11,
author = {Daniel Cappel and
Rickard Wahlstr{\"{o}}m and
Ruth Brenk and
Christoph A. Sotriffer},
title = {Probing the Dynamic Nature of Water Molecules and Their Influences
on Ligand Binding in a Model Binding Site},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2581--2594},
year = {2011},
url = {https://doi.org/10.1021/ci200052j},
doi = {10.1021/CI200052J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CappelWBS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CarlsonD11,
author = {Heather A. Carlson and
James B. Dunbar Jr.},
title = {A Call to Arms: What You Can Do for Computational Drug Discovery},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2025--2026},
year = {2011},
url = {https://doi.org/10.1021/ci200398g},
doi = {10.1021/CI200398G},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CarlsonD11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CasalegnoBS11,
author = {Mos{\'{e}} Casalegno and
Emilio Benfenati and
Guido Sello},
title = {Identification of Toxifying and Detoxifying Moieties for Mutagenicity
Prediction by Priority Assessment},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {7},
pages = {1564--1574},
year = {2011},
url = {https://doi.org/10.1021/ci200075g},
doi = {10.1021/CI200075G},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CasalegnoBS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenLDGCNT11,
author = {William Lingran Chen and
Burton A. Leland and
Joseph L. Durant and
David L. Grier and
Bradley D. Christie and
James G. Nourse and
Keith T. Taylor},
title = {Self-Contained Sequence Representation: Bridging the Gap between Bioinformatics
and Cheminformatics},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2186--2208},
year = {2011},
url = {https://doi.org/10.1021/ci2001988},
doi = {10.1021/CI2001988},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChenLDGCNT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChengLWB11,
author = {Tiejun Cheng and
Qingliang Li and
Yanli Wang and
Stephen H. Bryant},
title = {Binary Classification of Aqueous Solubility Using Support Vector Machines
with Reduction and Recombination Feature Selection},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {229--236},
year = {2011},
url = {https://doi.org/10.1021/ci100364a},
doi = {10.1021/CI100364A},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChengLWB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChengLWB11a,
author = {Tiejun Cheng and
Qingliang Li and
Yanli Wang and
Stephen H. Bryant},
title = {Identifying Compound-Target Associations by Combining Bioactivity
Profile Similarity Search and Public Databases Mining},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2440--2448},
year = {2011},
url = {https://doi.org/10.1021/ci200192v},
doi = {10.1021/CI200192V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChengLWB11a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChengYSYLLLT11,
author = {Feixiong Cheng and
Yue Yu and
Jie Shen and
Lei Yang and
Weihua Li and
Guixia Liu and
Philip W. Lee and
Yun Tang},
title = {Classification of Cytochrome {P450} Inhibitors and Noninhibitors Using
Combined Classifiers},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {5},
pages = {996--1011},
year = {2011},
url = {https://doi.org/10.1021/ci200028n},
doi = {10.1021/CI200028N},
timestamp = {Tue, 27 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChengYSYLLLT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChengYZSXLLLT11,
author = {Feixiong Cheng and
Yue Yu and
Yadi Zhou and
Zhonghua Shen and
Wen Xiao and
Guixia Liu and
Weihua Li and
Philip W. Lee and
Yun Tang},
title = {Insights into Molecular Basis of Cytochrome {P450} Inhibitory Promiscuity
of Compounds},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2482--2495},
year = {2011},
url = {https://doi.org/10.1021/ci200317s},
doi = {10.1021/CI200317S},
timestamp = {Tue, 27 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChengYZSXLLLT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChengZCGCJT11,
author = {Yuanhua Cheng and
Fushi Zhang and
Quan Chen and
Jian Gao and
Wei Cui and
Mingjuan Ji and
Chen{-}Ho Tung},
title = {Structural Basis of Specific Binding between Aurora {A} and {TPX2}
by Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2626--2635},
year = {2011},
url = {https://doi.org/10.1021/ci2002439},
doi = {10.1021/CI2002439},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChengZCGCJT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChiricoG11,
author = {Nicola Chirico and
Paola Gramatica},
title = {Real External Predictivity of {QSAR} Models: How To Evaluate It? Comparison
of Different Validation Criteria and Proposal of Using the Concordance
Correlation Coefficient},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2320--2335},
year = {2011},
url = {https://doi.org/10.1021/ci200211n},
doi = {10.1021/CI200211N},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChiricoG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChlipalaKMSO11,
author = {George E. Chlipala and
Aleksej Krunic and
Shunyan Mo and
Megan Sturdy and
Jimmy Orjala},
title = {{CYANOS:} {A} Data Management System for Natural Product Drug Discovery
Efforts Using Cultured Microorganisms},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {1},
pages = {171--180},
year = {2011},
url = {https://doi.org/10.1021/ci100280a},
doi = {10.1021/CI100280A},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChlipalaKMSO11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Clark11,
author = {Alex M. Clark},
title = {Accurate Specification of Molecular Structures: The Case for Zero-Order
Bonds and Explicit Hydrogen Counting},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3149--3157},
year = {2011},
url = {https://doi.org/10.1021/ci200488k},
doi = {10.1021/CI200488K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Clark11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CraigPGES11,
author = {Ian R. Craig and
Christopher Pfleger and
Holger Gohlke and
Jonathan W. Essex and
Katrin Spiegel},
title = {Pocket-Space Maps To Identify Novel Binding-Site Conformations in
Proteins},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2666--2679},
year = {2011},
url = {https://doi.org/10.1021/ci200168b},
doi = {10.1021/CI200168B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CraigPGES11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CrivoriPMGG11,
author = {Patrizia Crivori and
Giulia Pennella and
Miriam Magistrelli and
Pietro Grossi and
Anna Maria Giusti},
title = {Predicting Myelosuppression of Drugs from in Silico Models},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {434--445},
year = {2011},
url = {https://doi.org/10.1021/ci1003834},
doi = {10.1021/CI1003834},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CrivoriPMGG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Cruz-MonteagudoBC11,
author = {Maykel Cruz{-}Monteagudo and
Fernanda Borges and
M. Nat{\'{a}}lia Dias Soeiro Cordeiro},
title = {Jointly Handling Potency and Toxicity of Antimicrobial Peptidomimetics
by Simple Rules from Desirability Theory and Chemoinformatics},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3060--3077},
year = {2011},
url = {https://doi.org/10.1021/ci2002186},
doi = {10.1021/CI2002186},
timestamp = {Fri, 30 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Cruz-MonteagudoBC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DaW11,
author = {Lin{-}tai Da and
Yun{-}Dong Wu},
title = {Theoretical Studies on the Interactions and Interferences of {HIV-1}
Glycoprotein gp120 and Its Coreceptor {CCR5}},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {359--369},
year = {2011},
url = {https://doi.org/10.1021/ci1003448},
doi = {10.1021/CI1003448},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DaW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DengBS11,
author = {Wei Deng and
Steven J. Berthel and
W. Venus So},
title = {Intuitive Patent Markush Structure Visualization Tool for Medicinal
Chemists},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {3},
pages = {511--520},
year = {2011},
url = {https://doi.org/10.1021/ci100261u},
doi = {10.1021/CI100261U},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DengBS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DiazBDGA11,
author = {Luc{\'{\i}}a D{\'{\i}}az and
Jordi Bujons and
Antonio Delgado and
Hugo Guti{\'{e}}rrez{-}de{-}Ter{\'{a}}n and
Johan {\AA}qvist},
title = {Computational Prediction of Structure-Activity Relationships for the
Binding of Aminocyclitols to {\(\beta\)}-Glucocerebrosidase},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {3},
pages = {601--611},
year = {2011},
url = {https://doi.org/10.1021/ci100453a},
doi = {10.1021/CI100453A},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DiazBDGA11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DikyCKMMAKKF11,
author = {Vladimir V. Diky and
Robert D. Chirico and
Andrei F. Kazakov and
Chris Muzny and
Joseph W. Magee and
Ilmutdin Abdulagatov and
Jeong Won Kang and
Kenneth Kroenlein and
Michael Frenkel},
title = {ThermoData Engine {(TDE):} Software Implementation of the Dynamic
Data Evaluation Concept. 5. Experiment Planning and Product Design},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {1},
pages = {181--194},
year = {2011},
url = {https://doi.org/10.1021/ci100373t},
doi = {10.1021/CI100373T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DikyCKMMAKKF11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DillySWL11,
author = {S{\'{e}}bastien Dilly and
Jacqueline Scuv{\'{e}}e{-}Moreau and
Johan Wouters and
Jean{-}Fran{\c{c}}ois Li{\'{e}}geois},
title = {The 5-HT\({}_{\mbox{1A}}\) Agonism Potential of Substituted Piperazine-Ethyl-Amide
Derivatives Is Conserved in the Hexyl Homologues: Molecular Modeling
and Pharmacological Evaluation},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2961--2966},
year = {2011},
url = {https://doi.org/10.1021/ci200313r},
doi = {10.1021/CI200313R},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DillySWL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DimovaWWB11,
author = {Dilyana Dimova and
Mathias Wawer and
Anne Mai Wassermann and
J{\"{u}}rgen Bajorath},
title = {Design of Multitarget Activity Landscapes That Capture Hierarchical
Activity Cliff Distributions},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {258--266},
year = {2011},
url = {https://doi.org/10.1021/ci100477m},
doi = {10.1021/CI100477M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DimovaWWB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DorschnerTBHDNCAC11,
author = {Kristl V. Dorschner and
David Toomey and
Marian P. Brennan and
Tim Heinemann and
Fergal J. Duffy and
Kevin B. Nolan and
Dermot Cox and
Mauro Adamo and
Anthony J. Chubb},
title = {{TIN} - {A} Combinatorial Compound Collection of Synthetically Feasible
Multicomponent Synthesis Products},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {5},
pages = {986--995},
year = {2011},
url = {https://doi.org/10.1021/ci100443x},
doi = {10.1021/CI100443X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DorschnerTBHDNCAC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Du-CunyCZ11,
author = {Lei Du{-}Cuny and
Lu Chen and
Shuxing Zhang},
title = {A Critical Assessment of Combined Ligand- and Structure-Based Approaches
to hERG Channel Blocker Modeling},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2948--2960},
year = {2011},
url = {https://doi.org/10.1021/ci200271d},
doi = {10.1021/CI200271D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Du-CunyCZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DuffyVDBSC11,
author = {Fergal J. Duffy and
M{\'{e}}lanie Verniere and
Marc Devocelle and
Elise Bernard and
Denis C. Shields and
Anthony J. Chubb},
title = {CycloPs: Generating Virtual Libraries of Cyclized and Constrained
Peptides Including Nonnatural Amino Acids},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {4},
pages = {829--836},
year = {2011},
url = {https://doi.org/10.1021/ci100431r},
doi = {10.1021/CI100431R},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DuffyVDBSC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DunbarSYULKSWC11,
author = {James B. Dunbar Jr. and
Richard D. Smith and
Chao{-}Yie Yang and
Peter Man{-}Un Ung and
Katrina W. Lexa and
Nickolay A. Khazanov and
Jeanne A. Stuckey and
Shaomeng Wang and
Heather A. Carlson},
title = {{CSAR} Benchmark Exercise of 2010: Selection of the Protein-Ligand
Complexes},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2036--2046},
year = {2011},
url = {https://doi.org/10.1021/ci200082t},
doi = {10.1021/CI200082T},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DunbarSYULKSWC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DunbarSYULKSWC11a,
author = {James B. Dunbar Jr. and
Richard D. Smith and
Chao{-}Yie Yang and
Peter Man{-}Un Ung and
Katrina W. Lexa and
Nickolay A. Khazanov and
Jeanne A. Stuckey and
Shaomeng Wang and
Heather A. Carlson},
title = {Correction to {CSAR} Benchmark Exercise of 2010: Selection of the
Protein-Ligand Complexes},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2146},
year = {2011},
url = {https://doi.org/10.1021/ci200363q},
doi = {10.1021/CI200363Q},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DunbarSYULKSWC11a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DurdagiDN11,
author = {Serdar Durdagi and
Henry J. Duff and
Sergei Yu Noskov},
title = {Combined Receptor and Ligand-Based Approach to the Universal Pharmacophore
Model Development for Studies of Drug Blockade to the hERG1 Pore Domain},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {463--474},
year = {2011},
url = {https://doi.org/10.1021/ci100409y},
doi = {10.1021/CI100409Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DurdagiDN11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DurrantFM11,
author = {Jacob D. Durrant and
Aaron J. Friedman and
James Andrew McCammon},
title = {CrystalDock: {A} Novel Approach to Fragment-Based Drug Design},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2573--2580},
year = {2011},
url = {https://doi.org/10.1021/ci200357y},
doi = {10.1021/CI200357Y},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DurrantFM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DurrantM11,
author = {Jacob D. Durrant and
James Andrew McCammon},
title = {NNScore 2.0: {A} Neural-Network Receptor-Ligand Scoring Function},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2897--2903},
year = {2011},
url = {https://doi.org/10.1021/ci2003889},
doi = {10.1021/CI2003889},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DurrantM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EllisonSCEMJ11,
author = {Claire M. Ellison and
Richard Sherhod and
Mark T. D. Cronin and
Steven J. Enoch and
Judith C. Madden and
Philip N. Judson},
title = {Assessment of Methods To Define the Applicability Domain of Structural
Alert Models},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {5},
pages = {975--985},
year = {2011},
url = {https://doi.org/10.1021/ci1000967},
doi = {10.1021/CI1000967},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/EllisonSCEMJ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EsqueOB11,
author = {Jeremy Esque and
Christophe Oguey and
Alexandre G. de Brevern},
title = {Comparative Analysis of Threshold and Tessellation Methods for Determining
Protein Contacts},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {493--507},
year = {2011},
url = {https://doi.org/10.1021/ci100195t},
doi = {10.1021/CI100195T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/EsqueOB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EstacioMG11,
author = {S{\'{\i}}lvia G. Est{\'{a}}cio and
Rui Moreira and
Rita C. Guedes},
title = {Characterizing the Dynamics and Ligand-Specific Interactions in the
Human Leukocyte Elastase through Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {7},
pages = {1690--1702},
year = {2011},
url = {https://doi.org/10.1021/ci200076k},
doi = {10.1021/CI200076K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/EstacioMG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FanSIDSS11,
author = {Hao Fan and
Dina Schneidman{-}Duhovny and
John J. Irwin and
Guang Qiang Dong and
Brian K. Shoichet and
Andrej Sali},
title = {Statistical Potential for Modeling and Ranking of Protein-Ligand Interactions},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3078--3092},
year = {2011},
url = {https://doi.org/10.1021/ci200377u},
doi = {10.1021/CI200377U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FanSIDSS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FangHZGLX11,
author = {Jiansong Fang and
Dane Huang and
Wenxia Zhao and
Hu Ge and
Hai{-}Bin Luo and
Jun Xu},
title = {A New Protocol for Predicting Novel GSK-3{\(\beta\)} {ATP} Competitive
Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1431--1438},
year = {2011},
url = {https://doi.org/10.1021/ci2001154},
doi = {10.1021/CI2001154},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FangHZGLX11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FaviaBNBC11,
author = {Angelo D. Favia and
Giovanni Bottegoni and
Irene Nobeli and
Paola Bisignano and
Andrea Cavalli},
title = {SERAPhiC: {A} Benchmark for in Silico Fragment-Based Drug Design},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2882--2896},
year = {2011},
url = {https://doi.org/10.1021/ci2003363},
doi = {10.1021/CI2003363},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FaviaBNBC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FeltsLBPHAPL11,
author = {Anthony K. Felts and
Krystal LaBarge and
Joseph D. Bauman and
Dishaben V. Patel and
Daniel Himmel and
Eddy Arnold and
Michael A. Parniak and
Ronald M. Levy},
title = {Identification of Alternative Binding Sites for Inhibitors of {HIV-1}
Ribonuclease {H} Through Comparative Analysis of Virtual Enrichment
Studies},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1986--1998},
year = {2011},
url = {https://doi.org/10.1021/ci200194w},
doi = {10.1021/CI200194W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FeltsLBPHAPL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FerreiraSFG11,
author = {Ricardo J. Ferreira and
Daniel J. V. A. dos Santos and
Maria{-}Jos{\'{e}} U. Ferreira and
Rita C. Guedes},
title = {Toward a Better Pharmacophore Description of P-Glycoprotein Modulators,
Based on Macrocyclic Diterpenes from \emph{Euphorbia} Species},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1315--1324},
year = {2011},
url = {https://doi.org/10.1021/ci200145p},
doi = {10.1021/CI200145P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FerreiraSFG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FinzelARVCDPSB11,
author = {Barry C. Finzel and
Ramprasad Akavaram and
Aravind Ragipindi and
Jeffrey R. Van Voorst and
Matthew H. Cahn and
Malcolm E. Davis and
Matt E. Pokross and
Steven Sheriff and
Eric T. Baldwin},
title = {Conserved Core Substructures in the Overlay of Protein-Ligand Complexes},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1931--1941},
year = {2011},
url = {https://doi.org/10.1021/ci100475y},
doi = {10.1021/CI100475Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FinzelARVCDPSB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FischerLR11,
author = {J. Robert Fischer and
Uta F. Lessel and
Matthias Rarey},
title = {Improving Similarity-Driven Library Design: Customized Matching and
Regioselective Feature Trees},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2156--2163},
year = {2011},
url = {https://doi.org/10.1021/ci200014g},
doi = {10.1021/CI200014G},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FischerLR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FloquetHBM11,
author = {Nicolas Floquet and
Jean{-}Fran{\c{c}}ois Hernandez and
Jean{-}Luc Boucher and
Jean Martinez},
title = {l-Arginine Binding to Human Inducible Nitric Oxide Synthase: An Antisymmetric
Funnel Route toward Isoform-Specific Inhibitors?},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1325--1335},
year = {2011},
url = {https://doi.org/10.1021/ci100422v},
doi = {10.1021/CI100422V},
timestamp = {Fri, 11 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FloquetHBM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FuchsSJBKWL11,
author = {Julian E. Fuchs and
Gudrun M. Spitzer and
Ameera Javed and
Adam Biela and
Christoph Kreutz and
Bernd Wellenzohn and
Klaus R. Liedl},
title = {Minor Groove Binders and Drugs Targeting Proteins Cover Complementary
Regions in Chemical Shape Space},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2223--2232},
year = {2011},
url = {https://doi.org/10.1021/ci200237c},
doi = {10.1021/CI200237C},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FuchsSJBKWL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FukunishiN11,
author = {Yoshifumi Fukunishi and
Haruki Nakamura},
title = {Definition of Drug-Likeness for Compound Affinity},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {5},
pages = {1012--1016},
year = {2011},
url = {https://doi.org/10.1021/ci200035q},
doi = {10.1021/CI200035Q},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FukunishiN11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GandhiM11,
author = {Neha Gandhi and
Ricardo L. Mancera},
title = {Molecular Dynamics Simulations of {CXCL-8} and Its Interactions with
a Receptor Peptide, Heparin Fragments, and Sulfated Linked Cyclitols},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {335--358},
year = {2011},
url = {https://doi.org/10.1021/ci1003366},
doi = {10.1021/CI1003366},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GandhiM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GanjiwaleRC11,
author = {Anjali D. Ganjiwale and
Gita Subba Rao and
Sudha M. Cowsik},
title = {Molecular Modeling of Neurokinin {B} and Tachykinin NK\({}_{\mbox{3}}\)
Receptor Complex},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2932--2938},
year = {2011},
url = {https://doi.org/10.1021/ci2000264},
doi = {10.1021/CI2000264},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GanjiwaleRC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GaoTWWE11,
author = {Li Gao and
Yaoquan Tu and
Pia Wegman and
Sten Wingren and
Leif A. Eriksson},
title = {Conformational Enantiomerization and Estrogen Receptor {\(\alpha\)}
Binding of Anti-Cancer Drug Tamoxifen and Its Derivatives},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {306--314},
year = {2011},
url = {https://doi.org/10.1021/ci100401t},
doi = {10.1021/CI100401T},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GaoTWWE11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GaoTWWE11a,
author = {Li Gao and
Yaoquan Tu and
Pia Wegman and
Sten Wingren and
Leif A. Eriksson},
title = {A Mechanistic Hypothesis for the Cytochrome P450-Catalyzed Cis-Trans
Isomerization of 4-Hydroxytamoxifen: An Unusual Redox Reaction},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2293--2301},
year = {2011},
url = {https://doi.org/10.1021/ci2001082},
doi = {10.1021/CI2001082},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GaoTWWE11a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Garcia-SosaSTM11,
author = {Alfonso T. Garc{\'{\i}}a{-}Sosa and
Sulev Sild and
Kalev Takkis and
Uko Maran},
title = {Combined Approach Using Ligand Efficiency, Cross-Docking, and Antitarget
Hits for Wild-Type and Drug-Resistant {Y181C} {HIV-1} Reverse Transcriptase},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2595--2611},
year = {2011},
url = {https://doi.org/10.1021/ci200203h},
doi = {10.1021/CI200203H},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Garcia-SosaSTM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GarciaRG11,
author = {Gonzalo Cerruela Garc{\'{\i}}a and
Irene Luque Ruiz and
Miguel {\'{A}}ngel G{\'{o}}mez{-}Nieto},
title = {Analysis and Study of Molecule Data Sets Using Snowflake Diagrams
of Weighted Maximum Common Subgraph Trees},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1216--1232},
year = {2011},
url = {https://doi.org/10.1021/ci100484z},
doi = {10.1021/CI100484Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GarciaRG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GenhedenNR11,
author = {Samuel Genheden and
Ingemar Nilsson and
Ulf Ryde},
title = {Binding Affinities of Factor Xa Inhibitors Estimated by Thermodynamic
Integration and {MM/GBSA}},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {4},
pages = {947--958},
year = {2011},
url = {https://doi.org/10.1021/ci100458f},
doi = {10.1021/CI100458F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GenhedenNR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GromihaF11,
author = {M. Michael Gromiha and
Kazuhiko Fukui},
title = {Scoring Function Based Approach for Locating Binding Sites and Understanding
Recognition Mechanism of Protein-DNA Complexes},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {3},
pages = {721--729},
year = {2011},
url = {https://doi.org/10.1021/ci1003703},
doi = {10.1021/CI1003703},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GromihaF11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Groom11,
author = {Colin R. Groom},
title = {Data-Driven High-Throughput Prediction of the 3-D Structure of Small
Molecules: Review and Progress. {A} Response from The Cambridge Crystallographic
Data Centre},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2787},
year = {2011},
url = {https://doi.org/10.1021/ci2002523},
doi = {10.1021/CI2002523},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Groom11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuardiaGLRME11,
author = {Carlos M. A. Guardia and
Diego F. Gauto and
Santiago Di Lella and
Gabriel A. Rabinovich and
Marcelo A. Marti and
Dario A. Estrin},
title = {An Integrated Computational Analysis of the Structure, Dynamics, and
Ligand Binding Interactions of the Human Galectin Network},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1918--1930},
year = {2011},
url = {https://doi.org/10.1021/ci200180h},
doi = {10.1021/CI200180H},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GuardiaGLRME11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuillouxCBGDM11,
author = {Vincent Le Guilloux and
Lionel Colliandre and
St{\'{e}}phane Bourg and
Guillaume Gu{\'{e}}negou and
Julie Dubois{-}Chevalier and
Luc Morin{-}Allory},
title = {Visual Characterization and Diversity Quantification of Chemical Libraries:
1. Creation of Delimited Reference Chemical Subspaces},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1762--1774},
year = {2011},
url = {https://doi.org/10.1021/ci200051r},
doi = {10.1021/CI200051R},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GuillouxCBGDM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuimaraesRMLWBB11,
author = {Cristiano R. W. Guimar{\~{a}}es and
Brajesh K. Rai and
Michael J. Munchhof and
Shenping Liu and
Jian Wang and
Samit K. Bhattacharya and
Leonard Buckbinder},
title = {Understanding the Impact of the P-loop Conformation on Kinase Selectivity},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1199--1204},
year = {2011},
url = {https://doi.org/10.1021/ci200153c},
doi = {10.1021/CI200153C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GuimaraesRMLWBB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuoLW11,
author = {Fei Guo and
Shuai Cheng Li and
Lusheng Wang},
title = {Protein-Protein Binding Sites Prediction by 3D Structural Similarities},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3287--3294},
year = {2011},
url = {https://doi.org/10.1021/ci200206n},
doi = {10.1021/CI200206N},
timestamp = {Tue, 12 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GuoLW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HackRBSSHJMA11,
author = {Michael D. Hack and
Dmitrii N. Rassokhin and
Christophe Buyck and
Mark Seierstad and
Andrew Skalkin and
Peter ten Holte and
Todd K. Jones and
Taraneh Mirzadegan and
Dimitris K. Agrafiotis},
title = {Library Enhancement through the Wisdom of Crowds},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3275--3286},
year = {2011},
url = {https://doi.org/10.1021/ci200446y},
doi = {10.1021/CI200446Y},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HackRBSSHJMA11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HaiderBH11,
author = {Muhammad K. Haider and
Hugues{-}Olivier Bertrand and
Roderick E. Hubbard},
title = {Predicting Fragment Binding Poses Using a Combined {MCSS} {MM-GBSA}
Approach},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {5},
pages = {1092--1105},
year = {2011},
url = {https://doi.org/10.1021/ci100469n},
doi = {10.1021/CI100469N},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HaiderBH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HammannSH11,
author = {Felix Hammann and
Claudia Suenderhauf and
J{\"{o}}rg Huwyler},
title = {A Binary Ant Colony Optimization Classifier for Molecular Activities},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2690--2696},
year = {2011},
url = {https://doi.org/10.1021/ci200186m},
doi = {10.1021/CI200186M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HammannSH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HaoLWYZ11,
author = {Ming Hao and
Yan Li and
Yonghua Wang and
Yulian Yan and
Shuwei Zhang},
title = {Combined 3D-QSAR, Molecular Docking, and Molecular Dynamics Study
on Piperazinyl-Glutamate-Pyridines/Pyrimidines as Potent P2Y\({}_{\mbox{12}}\)
Antagonists for Inhibition of Platelet Aggregation},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2560--2572},
year = {2011},
url = {https://doi.org/10.1021/ci2002878},
doi = {10.1021/CI2002878},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HaoLWYZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HaoLWYZLY11,
author = {Ming Hao and
Yan Li and
Yonghua Wang and
Yulian Yan and
Shuwei Zhang and
Guohui Li and
Ling Yang},
title = {Combined 3D-QSAR, Molecular Docking, and Molecular Dynamics Study
on Piperazinyl-Glutamate-Pyridines/Pyrimidines as Potent P2Y\({}_{\mbox{12}}\)
Antagonists for Inhibition of Platelet Aggregation},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {3027},
year = {2011},
url = {https://doi.org/10.1021/ci2005143},
doi = {10.1021/CI2005143},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HaoLWYZLY11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HaqueP11,
author = {Imran S. Haque and
Vijay S. Pande},
title = {Error Bounds on the {SCISSORS} Approximation Method},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2248--2253},
year = {2011},
url = {https://doi.org/10.1021/ci200251a},
doi = {10.1021/CI200251A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HaqueP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HaquePW11,
author = {Imran S. Haque and
Vijay S. Pande and
W. Patrick Walters},
title = {Anatomy of High-Performance 2D Similarity Calculations},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2345--2351},
year = {2011},
url = {https://doi.org/10.1021/ci200235e},
doi = {10.1021/CI200235E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HaquePW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HaradaNOYOM11,
author = {Toshiyuki Harada and
Yoshiaki Nakagawa and
Takehiko Ogura and
Yutaka Yamada and
Takehiro Ohe and
Hisashi Miyagawa},
title = {Virtual Screening for Ligands of the Insect Molting Hormone Receptor},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {296--305},
year = {2011},
url = {https://doi.org/10.1021/ci100400k},
doi = {10.1021/CI100400K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HaradaNOYOM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HariharanJNSVLS11,
author = {Ramesh Hariharan and
Anand Janakiraman and
Ramaswamy Nilakantan and
Bhupender Singh and
Sajith Varghese and
Gregory A. Landrum and
Ansgar Schuffenhauer},
title = {MultiMCS: {A} Fast Algorithm for the Maximum Common Substructure Problem
on Multiple Molecules},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {4},
pages = {788--806},
year = {2011},
url = {https://doi.org/10.1021/ci100297y},
doi = {10.1021/CI100297Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HariharanJNSVLS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HartenfellerEMNASJR11,
author = {Markus Hartenfeller and
Martin Eberle and
Peter Meier and
Cristina Nieto{-}Oberhuber and
Karl{-}Heinz Altmann and
Gisbert Schneider and
Edgar Jacoby and
Steffen Renner},
title = {A Collection of Robust Organic Synthesis Reactions for \emph{In Silico}
Molecule Design},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3093--3098},
year = {2011},
url = {https://doi.org/10.1021/ci200379p},
doi = {10.1021/CI200379P},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HartenfellerEMNASJR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HeL11,
author = {Shan He and
Luhua Lai},
title = {Molecular Docking and Competitive Binding Study Discovered Different
Binding Modes of Microsomal Prostaglandin {E} Synthase-1 Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3254--3261},
year = {2011},
url = {https://doi.org/10.1021/ci200427k},
doi = {10.1021/CI200427K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HeL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HeikampB11,
author = {Kathrin Heikamp and
J{\"{u}}rgen Bajorath},
title = {Large-Scale Similarity Search Profiling of ChEMBL Compound Data Sets},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1831--1839},
year = {2011},
url = {https://doi.org/10.1021/ci200199u},
doi = {10.1021/CI200199U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HeikampB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HeikampB11a,
author = {Kathrin Heikamp and
J{\"{u}}rgen Bajorath},
title = {How Do 2D Fingerprints Detect Structurally Diverse Active Compounds?
Revealing Compound Subset-Specific Fingerprint Features through Systematic
Selection},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2254--2265},
year = {2011},
url = {https://doi.org/10.1021/ci200275m},
doi = {10.1021/CI200275M},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HeikampB11a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HelalCA11,
author = {Mohamed A. Helal and
Amar G. Chittiboyina and
Mitchell A. Avery},
title = {New Insights into the Binding Mode of Melanin Concentrating Hormone
Receptor-1 Antagonists: Homology Modeling and Explicit Membrane Molecular
Dynamics Simulation Study},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {3},
pages = {635--646},
year = {2011},
url = {https://doi.org/10.1021/ci100355c},
doi = {10.1021/CI100355C},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HelalCA11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Heneberg11,
author = {Petr Heneberg},
title = {On Bibliometric Analysis of Chinese Research on Cyclization, MALDI-TOF,
and Antibiotics: Methodical Concerns},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {1},
pages = {1--2},
year = {2011},
url = {https://doi.org/10.1021/ci100162w},
doi = {10.1021/CI100162W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Heneberg11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HinselmannRJFOZ11,
author = {Georg Hinselmann and
Lars Rosenbaum and
Andreas Jahn and
Nikolas Fechner and
Claude Ostermann and
Andreas Zell},
title = {Large-Scale Learning of Structure-Activity Relationships Using a Linear
Support Vector Machine and Problem-Specific Metrics},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {203--213},
year = {2011},
url = {https://doi.org/10.1021/ci100073w},
doi = {10.1021/CI100073W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HinselmannRJFOZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HitaokaMHYTHIC11,
author = {Seiji Hitaoka and
Hiroshi Matoba and
Masataka Harada and
Tatsusada Yoshida and
Daisuke Tsuji and
Takatsugu Hirokawa and
Kohji Itoh and
Hiroshi Chuman},
title = {Correlation Analyses on Binding Affinity of Sialic Acid Analogues
and Anti-Influenza Drugs with Human Neuraminidase Using ab Initio
{MO} Calculations on Their Complex Structures - {LERE-QSAR} Analysis
{(IV)}},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2706--2716},
year = {2011},
url = {https://doi.org/10.1021/ci2002395},
doi = {10.1021/CI2002395},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HitaokaMHYTHIC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HouWL011,
author = {Tingjun Hou and
Junmei Wang and
Youyong Li and
Wei Wang},
title = {Assessing the Performance of the {MM/PBSA} and {MM/GBSA} Methods.
1. The Accuracy of Binding Free Energy Calculations Based on Molecular
Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {1},
pages = {69--82},
year = {2011},
url = {https://doi.org/10.1021/ci100275a},
doi = {10.1021/CI100275A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HouWL011.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HsiehYLSDT11,
author = {Jui{-}Hua Hsieh and
Shuangye Yin and
Shubin Liu and
Alexander Sedykh and
Nikolay V. Dokholyan and
Alexander Tropsha},
title = {Combined Application of Cheminformatics- and Physical Force Field-Based
Scoring Functions Improves Binding Affinity Prediction for {CSAR}
Data Sets},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2027--2035},
year = {2011},
url = {https://doi.org/10.1021/ci200146e},
doi = {10.1021/CI200146E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HsiehYLSDT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuB11,
author = {Ye Hu and
J{\"{u}}rgen Bajorath},
title = {Combining Horizontal and Vertical Substructure Relationships in Scaffold
Hierarchies for Activity Prediction},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {248--257},
year = {2011},
url = {https://doi.org/10.1021/ci100448a},
doi = {10.1021/CI100448A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuB11a,
author = {Ye Hu and
J{\"{u}}rgen Bajorath},
title = {Target Family-Directed Exploration of Scaffolds with Different {SAR}
Profiles},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3138--3148},
year = {2011},
url = {https://doi.org/10.1021/ci200461w},
doi = {10.1021/CI200461W},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HuB11a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuMMC11,
author = {Guang Hu and
Servaas Michielssens and
Samuel L. C. Moors and
Arnout Ceulemans},
title = {Normal Mode Analysis of Trp {RNA} Binding Attenuation Protein: Structure
and Collective Motions},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2361--2371},
year = {2011},
url = {https://doi.org/10.1021/ci200268y},
doi = {10.1021/CI200268Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuMMC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuSB11,
author = {Ye Hu and
Dagmar Stumpfe and
J{\"{u}}rgen Bajorath},
title = {Lessons Learned from Molecular Scaffold Analysis},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1742--1753},
year = {2011},
url = {https://doi.org/10.1021/ci200179y},
doi = {10.1021/CI200179Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuSB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuangLY11,
author = {Qi Huang and
Lin{-}Li Li and
Sheng{-}Yong Yang},
title = {{RASA:} {A} Rapid Retrosynthesis-Based Scoring Method for the Assessment
of Synthetic Accessibility of Drug-like Molecules},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2768--2777},
year = {2011},
url = {https://doi.org/10.1021/ci100216g},
doi = {10.1021/CI100216G},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HuangLY11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuangSZLZ11,
author = {Xiaoyan Huang and
Zhi Jie Shan and
Hong Lin Zhai and
Lina Li and
Xiaoyun Zhang},
title = {Molecular Design of Anticancer Drug Leads Based on Three-Dimensional
Quantitative Structure-Activity Relationship},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1999--2006},
year = {2011},
url = {https://doi.org/10.1021/ci2002236},
doi = {10.1021/CI2002236},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuangSZLZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuangZ11,
author = {Sheng{-}You Huang and
Xiaoqin Zou},
title = {Scoring and Lessons Learned with the {CSAR} Benchmark Using an Improved
Iterative Knowledge-Based Scoring Function},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2097--2106},
year = {2011},
url = {https://doi.org/10.1021/ci2000727},
doi = {10.1021/CI2000727},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuangZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuangZ11a,
author = {Sheng{-}You Huang and
Xiaoqin Zou},
title = {Construction and Test of Ligand Decoy Sets Using MDock: Community
Structure-Activity Resource Benchmarks for Binding Mode Prediction},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2107--2114},
year = {2011},
url = {https://doi.org/10.1021/ci200080g},
doi = {10.1021/CI200080G},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuangZ11a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Hutter11,
author = {Michael C. Hutter},
title = {Determining the Degree of Randomness of Descriptors in Linear Regression
Equations with Respect to the Data Size},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3099--3104},
year = {2011},
url = {https://doi.org/10.1021/ci200403j},
doi = {10.1021/CI200403J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Hutter11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Ibrahim11,
author = {Mahmoud A. A. Ibrahim},
title = {Performance Assessment of Semiempirical Molecular Orbital Methods
in Describing Halogen Bonding: Quantum Mechanical and Quantum Mechanical/Molecular
Mechanical-Molecular Dynamics Study},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2549--2559},
year = {2011},
url = {https://doi.org/10.1021/ci2002582},
doi = {10.1021/CI2002582},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Ibrahim11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ImadaONA11,
author = {Tomoki Imada and
Shunsuke Ota and
Hiroshi Nagamochi and
Tatsuya Akutsu},
title = {Efficient Enumeration of Stereoisomers of Outerplanar Chemical Graphs
Using Dynamic Programming},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2788--2807},
year = {2011},
url = {https://doi.org/10.1021/ci200084b},
doi = {10.1021/CI200084B},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ImadaONA11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IsbergBSJG11,
author = {Vignir {\'{I}}sberg and
Thomas Balle and
Tommy Sander and
Flemming Steen J{\o}rgensen and
David E. Gloriam},
title = {G Protein- and Agonist-Bound Serotonin 5-HT\({}_{\mbox{2A}}\) Receptor
Model Activated by Steered Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {315--325},
year = {2011},
url = {https://doi.org/10.1021/ci100402f},
doi = {10.1021/CI100402F},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/IsbergBSJG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IyerHB11,
author = {Preeti Iyer and
Ye Hu and
J{\"{u}}rgen Bajorath},
title = {{SAR} Monitoring of Evolving Compound Data Sets Using Activity Landscapes},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {3},
pages = {532--540},
year = {2011},
url = {https://doi.org/10.1021/ci100505m},
doi = {10.1021/CI100505M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/IyerHB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IyerHB11a,
author = {Preeti Iyer and
Ye Hu and
J{\"{u}}rgen Bajorath},
title = {{SAR} Monitoring of Evolving Compound Data Sets Using Activity Landscapes},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {3026},
year = {2011},
url = {https://doi.org/10.1021/ci2004785},
doi = {10.1021/CI2004785},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/IyerHB11a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IyerSB11,
author = {Preeti Iyer and
Dagmar Stumpfe and
J{\"{u}}rgen Bajorath},
title = {Molecular Mechanism-Based Network-like Similarity Graphs Reveal Relationships
between Different Types of Receptor Ligands and Structural Changes
that Determine Agonistic, Inverse-Agonistic, and Antagonistic Effects},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1281--1286},
year = {2011},
url = {https://doi.org/10.1021/ci2001378},
doi = {10.1021/CI2001378},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/IyerSB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JainS11,
author = {Alok Jain and
Ramasubbu Sankararamakrishnan},
title = {Dynamics of Noncovalent Interactions in All-{\(\alpha\)} and All-{\(\beta\)}
Class Proteins: Implications for the Stability of Amyloid Aggregates},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3208--3216},
year = {2011},
url = {https://doi.org/10.1021/ci200302q},
doi = {10.1021/CI200302Q},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JainS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JiaoTLZ11,
author = {Jian Jiao and
Shi{-}Miao Tan and
Rui{-}Ming Luo and
Yan{-}Ping Zhou},
title = {A Robust Boosting Regression Tree with Applications in Quantitative
Structure-Activity Relationship Studies of Organic Compounds},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {4},
pages = {816--828},
year = {2011},
url = {https://doi.org/10.1021/ci100429u},
doi = {10.1021/CI100429U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/JiaoTLZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Jorgensen11,
author = {William L. Jorgensen},
title = {Letter from the Editor - January 2011},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {195},
year = {2011},
url = {https://doi.org/10.1021/ci200046r},
doi = {10.1021/CI200046R},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Jorgensen11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Kawabata11,
author = {Takeshi Kawabata},
title = {Build-Up Algorithm for Atomic Correspondence between Chemical Structures},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1775--1787},
year = {2011},
url = {https://doi.org/10.1021/ci2001023},
doi = {10.1021/CI2001023},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Kawabata11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KayalaACB11,
author = {Matthew A. Kayala and
Chlo{\'{e}}{-}Agathe Azencott and
Jonathan H. Chen and
Pierre Baldi},
title = {Learning to Predict Chemical Reactions},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2209--2222},
year = {2011},
url = {https://doi.org/10.1021/ci200207y},
doi = {10.1021/CI200207Y},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KayalaACB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KimFAG11,
author = {Soo{-}Kyung Kim and
Peter Fristrup and
Ravinder Abrol and
William A. Goddard III},
title = {Structure-Based Prediction of Subtype Selectivity of Histamine H\({}_{\mbox{3}}\)
Receptor Selective Antagonists in Clinical Trials},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3262--3274},
year = {2011},
url = {https://doi.org/10.1021/ci200435b},
doi = {10.1021/CI200435B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KimFAG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KimLAHG11,
author = {Soo{-}Kyung Kim and
Youyong Li and
Ravinder Abrol and
Jiyoung Heo and
William A. Goddard III},
title = {Predicted Structures and Dynamics for Agonists and Antagonists Bound
to Serotonin 5-HT2B and 5-HT2C Receptors},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {420--433},
year = {2011},
url = {https://doi.org/10.1021/ci100375b},
doi = {10.1021/CI100375B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KimLAHG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KinningsJ11,
author = {Sarah L. Kinnings and
Richard M. Jackson},
title = {ReverseScreen3D: {A} Structure-Based Ligand Matching Method To Identify
Protein Targets},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {3},
pages = {624--634},
year = {2011},
url = {https://doi.org/10.1021/ci1003174},
doi = {10.1021/CI1003174},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KinningsJ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KinningsLTJXB11,
author = {Sarah L. Kinnings and
Nina Liu and
Peter J. Tonge and
Richard M. Jackson and
Lei Xie and
Philip E. Bourne},
title = {A Machine Learning-Based Method To Improve Docking Scoring Functions
and Its Application to Drug Repurposing},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {408--419},
year = {2011},
url = {https://doi.org/10.1021/ci100369f},
doi = {10.1021/CI100369F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KinningsLTJXB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KinningsLTJXB11a,
author = {Sarah L. Kinnings and
Nina Liu and
Peter J. Tonge and
Richard M. Jackson and
Lei Xie and
Philip E. Bourne},
title = {Correction to "A Machine Learning-Based Method To Improve Docking
Scoring Functions and Its Application to Drug Repurposing"},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {5},
pages = {1195--1197},
year = {2011},
url = {https://doi.org/10.1021/ci2001346},
doi = {10.1021/CI2001346},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KinningsLTJXB11a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KneisslMTH11,
author = {Benny Kneissl and
Sabine C. Mueller and
Christofer S. Tautermann and
Andreas Hildebrandt},
title = {String Kernels and High-Quality Data Set for Improved Prediction of
Kinked Helices in {\(\alpha\)}-Helical Membrane Proteins},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {3017--3025},
year = {2011},
url = {https://doi.org/10.1021/ci200278w},
doi = {10.1021/CI200278W},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KneisslMTH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KoesC11,
author = {David Ryan Koes and
Carlos J. Camacho},
title = {Pharmer: Efficient and Exact Pharmacophore Search},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1307--1314},
year = {2011},
url = {https://doi.org/10.1021/ci200097m},
doi = {10.1021/CI200097M},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KoesC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KorbMC11,
author = {Oliver Korb and
Patrick McCabe and
Jason C. Cole},
title = {The Ensemble Performance Index: An Improved Measure for Assessing
Ensemble Pose Prediction Performance},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2915--2919},
year = {2011},
url = {https://doi.org/10.1021/ci2002796},
doi = {10.1021/CI2002796},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KorbMC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KorbSE11,
author = {Oliver Korb and
Thomas St{\"{u}}tzle and
Thomas E. Exner},
title = {Accelerating Molecular Docking Calculations Using Graphics Processing
Units},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {4},
pages = {865--876},
year = {2011},
url = {https://doi.org/10.1021/ci100459b},
doi = {10.1021/CI100459B},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KorbSE11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KramerG11,
author = {Christian Kramer and
Peter Gedeck},
title = {Global Free Energy Scoring Functions Based on Distance-Dependent Atom-Type
Pair Descriptors},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {3},
pages = {707--720},
year = {2011},
url = {https://doi.org/10.1021/ci100473d},
doi = {10.1021/CI100473D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KramerG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KramerG11a,
author = {Christian Kramer and
Peter Gedeck},
title = {Three Descriptor Model Sets a High Standard for the {CSAR-NRC} HiQ
Benchmark},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2139--2145},
year = {2011},
url = {https://doi.org/10.1021/ci200030h},
doi = {10.1021/CI200030H},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KramerG11a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KrasowskiMSSB11,
author = {Agata Krasowski and
Daniel Muthas and
Aurijit Sarkar and
Stefan Schmitt and
Ruth Brenk},
title = {DrugPred: {A} Structure-Based Approach To Predict Protein Druggability
Developed Using an Extensive Nonredundant Data Set},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2829--2842},
year = {2011},
url = {https://doi.org/10.1021/ci200266d},
doi = {10.1021/CI200266D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KrasowskiMSSB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KristensenNP11,
author = {Thomas Greve Kristensen and
Jesper Buus Nielsen and
Christian N. S. Pedersen},
title = {Using Inverted Indices for Accelerating {LINGO} Calculations},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {3},
pages = {597--600},
year = {2011},
url = {https://doi.org/10.1021/ci100437e},
doi = {10.1021/CI100437E},
timestamp = {Thu, 11 Nov 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KristensenNP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KroenleinMDKCMAF11,
author = {Kenneth Kroenlein and
Chris Muzny and
Vladimir V. Diky and
Andrei F. Kazakov and
Robert D. Chirico and
Joseph W. Magee and
Ilmutdin Abdulagatov and
Michael Frenkel},
title = {ThermoData Engine {(TDE):} Software Implementation of the Dynamic
Data Evaluation Concept. 6. Dynamic Web-Based Data Dissemination through
the \emph{NIST Web Thermo Tables}},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1506--1512},
year = {2011},
url = {https://doi.org/10.1021/ci200096q},
doi = {10.1021/CI200096Q},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KroenleinMDKCMAF11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KuhnFRST11,
author = {Bernd Kuhn and
Julian E. Fuchs and
Michael Reutlinger and
Martin Stahl and
Neil R. Taylor},
title = {Rationalizing Tight Ligand Binding through Cooperative Interaction
Networks},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3180--3198},
year = {2011},
url = {https://doi.org/10.1021/ci200319e},
doi = {10.1021/CI200319E},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KuhnFRST11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LamBPHMV11,
author = {Alfonso Lam and
Supriyo Bhattacharya and
Kevin Patel and
Spencer Hall and
Allen Mao and
Nagarajan Vaidehi},
title = {Importance of Receptor Flexibility in Binding of Cyclam Compounds
to the Chemokine Receptor {CXCR4}},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {1},
pages = {139--147},
year = {2011},
url = {https://doi.org/10.1021/ci1003027},
doi = {10.1021/CI1003027},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LamBPHMV11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LangdonBB11,
author = {Sarah R. Langdon and
Nathan Brown and
Julian Blagg},
title = {Scaffold Diversity of Exemplified Medicinal Chemistry Space},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2174--2185},
year = {2011},
url = {https://doi.org/10.1021/ci2001428},
doi = {10.1021/CI2001428},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LangdonBB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LanzarottiBEMT11,
author = {Esteban Lanzarotti and
Rolf R. Biekofsky and
Dario A. Estrin and
Marcelo A. Marti and
Adrian Gustavo Turjanski},
title = {Aromatic-Aromatic Interactions in Proteins: Beyond the Dimer},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {7},
pages = {1623--1633},
year = {2011},
url = {https://doi.org/10.1021/ci200062e},
doi = {10.1021/CI200062E},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LanzarottiBEMT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LaskowskiS11,
author = {Roman A. Laskowski and
Mark B. Swindells},
title = {LigPlot+: Multiple Ligand-Protein Interaction Diagrams for Drug Discovery},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2778--2786},
year = {2011},
url = {https://doi.org/10.1021/ci200227u},
doi = {10.1021/CI200227U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LaskowskiS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Lavine11,
author = {Barry K. Lavine},
title = {Electronic van der Waals Surface Property Descriptors and Genetic
Algorithms for Developing Structure-Activity Correlations in Olfactory
Databases},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3295},
year = {2011},
url = {https://doi.org/10.1021/ci200519b},
doi = {10.1021/CI200519B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Lavine11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LeachK11,
author = {Andrew Leach and
Nathan J. Kidley},
title = {Quantitatively Interpreted Enhanced Inhibition of Cytochrome P450s
by Heteroaromatic Rings Containing Nitrogen},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {5},
pages = {1048--1063},
year = {2011},
url = {https://doi.org/10.1021/ci2000506},
doi = {10.1021/CI2000506},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LeachK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LeeCLKNIN11,
author = {Se{-}Han Lee and
Kwang{-}Hwi Cho and
Chang{-}Joon Lee and
Go{-}Eun Kim and
Chul Hee Na and
Youngyong In and
Kyoung Tai No},
title = {Calculation of the Solvation Free Energy of Neutral and Ionic Molecules
in Diverse Solvents},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {1},
pages = {105--114},
year = {2011},
url = {https://doi.org/10.1021/ci100299m},
doi = {10.1021/CI100299M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LeeCLKNIN11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LeporeSRCTV11,
author = {Rosalba Lepore and
Silvia Simeoni and
Domenico Raimondo and
Antonia Caroli and
Anna Tramontano and
Allegra Via},
title = {Identification of the Schistosoma mansoni Molecular Target for the
Antimalarial Drug Artemether},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {3005--3016},
year = {2011},
url = {https://doi.org/10.1021/ci2001764},
doi = {10.1021/CI2001764},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LeporeSRCTV11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Li011,
author = {Jiang Li and
Peter Willett},
title = {Comments on "On Bibliometric Analysis of Chinese Research on Cyclization,
MALDI-TOF, and Antibiotics: Methodological Concerns"},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {1},
pages = {3},
year = {2011},
url = {https://doi.org/10.1021/ci100382h},
doi = {10.1021/CI100382H},
timestamp = {Fri, 28 Aug 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Li011.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiKJWAHM11,
author = {Liwei Li and
May Khanna and
Inha Jo and
Fang Wang and
Nicole M. Ashpole and
Andy Hudmon and
Samy O. Meroueh},
title = {Target-Specific Support Vector Machine Scoring in Structure-Based
Virtual Screening: Computational Validation, In Vitro Testing in Kinases,
and Effects on Lung Cancer Cell Proliferation},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {4},
pages = {755--759},
year = {2011},
url = {https://doi.org/10.1021/ci100490w},
doi = {10.1021/CI100490W},
timestamp = {Fri, 16 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiKJWAHM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiKMLBD11,
author = {Yan Li and
Dong Joon Kim and
Weiya Ma and
Ronald A. Lubet and
Ann M. Bode and
Zigang Dong},
title = {Discovery of Novel Checkpoint Kinase 1 Inhibitors by Virtual Screening
Based on Multiple Crystal Structures},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2904--2914},
year = {2011},
url = {https://doi.org/10.1021/ci200257b},
doi = {10.1021/CI200257B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiKMLBD11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiRJ11,
author = {Yaohang Li and
Ionel Rata and
Eric Jakobsson},
title = {Sampling Multiple Scoring Functions Can Improve Protein Loop Structure
Prediction Accuracy},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {7},
pages = {1656--1666},
year = {2011},
url = {https://doi.org/10.1021/ci200143u},
doi = {10.1021/CI200143U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiRJ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiSBGH11,
author = {Yiyu Li and
Brian T. Sutch and
Huynh{-}Hoa Bui and
Timothy K. Gallaher and
Ian S. Haworth},
title = {Modeling of the Water Network at Protein-RNA Interfaces},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1347--1352},
year = {2011},
url = {https://doi.org/10.1021/ci200118y},
doi = {10.1021/CI200118Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiSBGH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiSVGB11,
author = {Ruifang Li and
Dagmar Stumpfe and
Martin Vogt and
Hanna Geppert and
J{\"{u}}rgen Bajorath},
title = {Development of a Method To Consistently Quantify the Structural Distance
between Scaffolds and To Assess Scaffold Hopping Potential},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2507--2514},
year = {2011},
url = {https://doi.org/10.1021/ci2003945},
doi = {10.1021/CI2003945},
timestamp = {Mon, 30 Nov 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiSVGB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiWM11,
author = {Liwei Li and
Bo Wang and
Samy O. Meroueh},
title = {Support Vector Regression Scoring of Receptor-Ligand Complexes for
Rank-Ordering and Virtual Screening of Chemical Libraries},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2132--2138},
year = {2011},
url = {https://doi.org/10.1021/ci200078f},
doi = {10.1021/CI200078F},
timestamp = {Fri, 16 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiWM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiWWL11,
author = {Jue Li and
Dong{-}Qing Wei and
Jing{-}Fang Wang and
Yi{-}Xue Li},
title = {A Negative Cooperativity Mechanism of Human {CYP2E1} Inferred from
Molecular Dynamics Simulations and Free Energy Calculations},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3217--3225},
year = {2011},
url = {https://doi.org/10.1021/ci2004016},
doi = {10.1021/CI2004016},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiWWL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiZLW11,
author = {Yan Li and
Yuan Zhao and
Zhihai Liu and
Renxiao Wang},
title = {Automatic Tailoring and Transplanting: {A} Practical Method that Makes
Virtual Screening More Useful},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1474--1491},
year = {2011},
url = {https://doi.org/10.1021/ci200036m},
doi = {10.1021/CI200036M},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiZLW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiZLZSLHZXLL11,
author = {Shiliang Li and
Yi Zhou and
Weiqiang Lu and
Ye Zhong and
Wenlong Song and
Kangdong Liu and
Jin Huang and
Zhenjiang Zhao and
Yufang Xu and
Xiaofeng Liu and
Honglin Li},
title = {Identification of Inhibitors against p90 Ribosomal {S6} Kinase 2 {(RSK2)}
through Structure-Based Virtual Screening with the Inhibitor-Constrained
Refined Homology Model},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2939--2947},
year = {2011},
url = {https://doi.org/10.1021/ci2002445},
doi = {10.1021/CI2002445},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiZLZSLHZXLL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiaoWW11,
author = {Quan Liao and
Ji{-}Bo Wang and
Ian A. Watson},
title = {Accelerating Two Algorithms for Large-Scale Compound Selection on
GPUs},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {5},
pages = {1017--1024},
year = {2011},
url = {https://doi.org/10.1021/ci200061p},
doi = {10.1021/CI200061P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiaoWW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LieTPSC11,
author = {Mette Alstrup Lie and
Ren{\'{e}} Thomsen and
Christian N. S. Pedersen and
Birgit Schi{\o}tt and
Mikael H. Christensen},
title = {Molecular Docking with Ligand Attached Water Molecules},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {4},
pages = {909--917},
year = {2011},
url = {https://doi.org/10.1021/ci100510m},
doi = {10.1021/CI100510M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LieTPSC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LillT11,
author = {Markus A. Lill and
Jared J. Thompson},
title = {Solvent Interaction Energy Calculations on Molecular Dynamics Trajectories:
Increasing the Efficiency Using Systematic Frame Selection},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2680--2689},
year = {2011},
url = {https://doi.org/10.1021/ci200191m},
doi = {10.1021/CI200191M},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LillT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LinT11,
author = {Fang{-}Yu Lin and
Yufeng J. Tseng},
title = {Structure-Based Fragment Hopping for Lead Optimization Using Predocked
Fragment Database},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {7},
pages = {1703--1715},
year = {2011},
url = {https://doi.org/10.1021/ci200136j},
doi = {10.1021/CI200136J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LinT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LinderJOLB11,
author = {Mats Linder and
Adam Johannes Johansson and
Tjelvar S. G. Olsson and
John W. Liebeschuetz and
Tore Brinck},
title = {Designing a New Diels-Alderase: {A} Combinatorial, Semirational Approach
Including Dynamic Optimization},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1906--1917},
year = {2011},
url = {https://doi.org/10.1021/ci200177d},
doi = {10.1021/CI200177D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LinderJOLB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LindstromEJAARL11,
author = {Anton Lindstr{\"{o}}m and
Lotta Edvinsson and
Andreas Johansson and
C. David Andersson and
Ida E. Andersson and
Florian Raubacher and
Anna Linusson},
title = {Postprocessing of Docked Protein-Ligand Complexes Using Implicit Solvation
Models},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {267--282},
year = {2011},
url = {https://doi.org/10.1021/ci100354x},
doi = {10.1021/CI100354X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LindstromEJAARL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuAR11,
author = {Pu Liu and
Dimitris K. Agrafiotis and
Dmitrii N. Rassokhin},
title = {Power Keys: {A} Novel Class of Topological Descriptors Based on Exhaustive
Subgraph Enumeration and their Application in Substructure Searching},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2843--2851},
year = {2011},
url = {https://doi.org/10.1021/ci200282z},
doi = {10.1021/CI200282Z},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuAR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuARY11,
author = {Pu Liu and
Dimitris K. Agrafiotis and
Dmitrii N. Rassokhin and
Eric Yang},
title = {Accelerating Chemical Database Searching Using Graphics Processing
Units},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1807--1816},
year = {2011},
url = {https://doi.org/10.1021/ci200164g},
doi = {10.1021/CI200164G},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuARY11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuJL11,
author = {Xiaofeng Liu and
Hualiang Jiang and
Honglin Li},
title = {{SHAFTS:} {A} Hybrid Approach for 3D Molecular Similarity Calculation.
1. Method and Assessment of Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2372--2385},
year = {2011},
url = {https://doi.org/10.1021/ci200060s},
doi = {10.1021/CI200060S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiuJL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuLLZ11,
author = {Jing{-}Yuan Liu and
Zhaomin Li and
Huian Li and
Jian{-}Ting Zhang},
title = {Critical Residue That Promotes Protein Dimerization: {A} Story of
Partially Exposed Phe\({}^{\mbox{25}}\) in 14-3-3{\(\sigma\)}},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2612--2625},
year = {2011},
url = {https://doi.org/10.1021/ci200212y},
doi = {10.1021/CI200212Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiuLLZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuLLZL11,
author = {Zhenming Liu and
Bo Li and
Xia Li and
Liang Ren Zhang and
Luhua Lai},
title = {Identification of Small-Molecule Inhibitors against Human Leukocyte
Antigen-Death Receptor 4 {(HLA-DR4)} Through a Comprehensive Strategy},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {326--334},
year = {2011},
url = {https://doi.org/10.1021/ci100444c},
doi = {10.1021/CI100444C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiuLLZL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuLLZL11a,
author = {Zhenming Liu and
Bo Li and
Xia Li and
Liang Ren Zhang and
Luhua Lai},
title = {Correction to Identification of Small-Molecule Inhibitors against
Human Leukocyte Antigen-Death Receptor 4 {(HLA-DR4)} Through a Comprehensive
Strategy},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {7},
pages = {1737},
year = {2011},
url = {https://doi.org/10.1021/ci2001814},
doi = {10.1021/CI2001814},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiuLLZL11a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LomizePM11,
author = {Andrei L. Lomize and
Irina D. Pogozheva and
Henry I. Mosberg},
title = {Anisotropic Solvent Model of the Lipid Bilayer. 1. Parameterization
of Long-Range Electrostatics and First Solvation Shell Effects},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {4},
pages = {918--929},
year = {2011},
url = {https://doi.org/10.1021/ci2000192},
doi = {10.1021/CI2000192},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LomizePM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LomizePM11a,
author = {Andrei L. Lomize and
Irina D. Pogozheva and
Henry I. Mosberg},
title = {Anisotropic Solvent Model of the Lipid Bilayer. 2. Energetics of Insertion
of Small Molecules, Peptides, and Proteins in Membranes},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {4},
pages = {930--946},
year = {2011},
url = {https://doi.org/10.1021/ci200020k},
doi = {10.1021/CI200020K},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LomizePM11a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LounkineNJG11,
author = {Eugen Lounkine and
Florian Nigsch and
Jeremy L. Jenkins and
Meir Glick},
title = {Activity-Aware Clustering of High Throughput Screening Data and Elucidation
of Orthogonal Structure-Activity Relationships},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3158--3168},
year = {2011},
url = {https://doi.org/10.1021/ci2004994},
doi = {10.1021/CI2004994},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LounkineNJG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LoweCMG11,
author = {Daniel M. Lowe and
Peter T. Corbett and
Peter Murray{-}Rust and
Robert C. Glen},
title = {Chemical Name to Structure: OPSIN, an Open Source Solution},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {3},
pages = {739--753},
year = {2011},
url = {https://doi.org/10.1021/ci100384d},
doi = {10.1021/CI100384D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LoweCMG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LoweMMG11,
author = {Robert Lowe and
Hamse Y. Mussa and
John B. O. Mitchell and
Robert C. Glen},
title = {Classifying Molecules Using a Sparse Probabilistic Kernel Binary Classifier},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {7},
pages = {1539--1544},
year = {2011},
url = {https://doi.org/10.1021/ci200128w},
doi = {10.1021/CI200128W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LoweMMG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LuJZW11,
author = {Shao{-}Yong Lu and
Yong{-}Jun Jiang and
Jian{-}Wei Zou and
Tian{-}Xing Wu},
title = {Molecular Modeling and Molecular Dynamics Simulation Studies of the
GSK3{\(\beta\)}/ATP/Substrate Complex: Understanding the Unique {P+4}
Primed Phosphorylation Specificity for GSK3{\(\beta\)} Substrates},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {5},
pages = {1025--1036},
year = {2011},
url = {https://doi.org/10.1021/ci100493j},
doi = {10.1021/CI100493J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LuJZW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaWX11,
author = {Chao Ma and
Lirong Wang and
Xiang{-}Qun Xie},
title = {Ligand Classifier of Adaptively Boosting Ensemble Decision Stumps
(LiCABEDS) and Its Application on Modeling Ligand Functionality for
5HT-Subtype {GPCR} Families},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {3},
pages = {521--531},
year = {2011},
url = {https://doi.org/10.1021/ci100399j},
doi = {10.1021/CI100399J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MaWX11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaWX11a,
author = {Chao Ma and
Lirong Wang and
Xiang{-}Qun Xie},
title = {{GPU} Accelerated Chemical Similarity Calculation for Compound Library
Comparison},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {7},
pages = {1521--1527},
year = {2011},
url = {https://doi.org/10.1021/ci1004948},
doi = {10.1021/CI1004948},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MaWX11a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MalmstromW11,
author = {Robert D. Malmstrom and
Stanley J. Watowich},
title = {Using Free Energy of Binding Calculations To Improve the Accuracy
of Virtual Screening Predictions},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {7},
pages = {1648--1655},
year = {2011},
url = {https://doi.org/10.1021/ci200126v},
doi = {10.1021/CI200126V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MalmstromW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ManepalliGSM11,
author = {Sankar Manepalli and
Laura M. Geffert and
Christopher K. Surratt and
Jeffry D. Madura},
title = {Discovery of Novel Selective Serotonin Reuptake Inhibitors through
Development of a Protein-Based Pharmacophore},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2417--2426},
year = {2011},
url = {https://doi.org/10.1021/ci200280m},
doi = {10.1021/CI200280M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ManepalliGSM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MartinMSJ11,
author = {Eric J. Martin and
Prasenjit Mukherjee and
David C. Sullivan and
Johanna M. Jansen},
title = {Profile-QSAR: {A} Novel \emph{meta}-QSAR Method that Combines Activities
across the Kinase Family To Accurately Predict Affinity, Selectivity,
and Cellular Activity},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1942--1956},
year = {2011},
url = {https://doi.org/10.1021/ci1005004},
doi = {10.1021/CI1005004},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MartinMSJ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MatsoukasZT11,
author = {Minos{-}Timotheos Matsoukas and
Panagiotis Zoumpoulakis and
Theodore V. Tselios},
title = {Conformational Analysis of Aliskiren, a Potent Renin Inhibitor, Using
High-Resolution Nuclear Magnetic Resonance and Molecular Dynamics
Simulations},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2386--2397},
year = {2011},
url = {https://doi.org/10.1021/ci200130m},
doi = {10.1021/CI200130M},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MatsoukasZT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/McGann11,
author = {Mark McGann},
title = {{FRED} Pose Prediction and Virtual Screening Accuracy},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {3},
pages = {578--596},
year = {2011},
url = {https://doi.org/10.1021/ci100436p},
doi = {10.1021/CI100436P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/McGann11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/McLellanRB11,
author = {Margaret R. McLellan and
M. Dominic Ryan and
Curt M. Breneman},
title = {Rank Order Entropy: Why One Metric Is Not Enough},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2302--2319},
year = {2011},
url = {https://doi.org/10.1021/ci200170k},
doi = {10.1021/CI200170K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/McLellanRB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Medina-FrancoYPHM11,
author = {Jos{\'{e}} L. Medina{-}Franco and
Austin B. Yongye and
Jaime P{\'{e}}rez{-}Villanueva and
Richard A. Houghten and
Karina Mart{\'{\i}}nez{-}Mayorga},
title = {Multitarget Structure-Activity Relationships Characterized by Activity-Difference
Maps and Consensus Similarity Measure},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2427--2439},
year = {2011},
url = {https://doi.org/10.1021/ci200281v},
doi = {10.1021/CI200281V},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Medina-FrancoYPHM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MeinlOB11,
author = {Thorsten Meinl and
Claude Ostermann and
Michael R. Berthold},
title = {Maximum-Score Diversity Selection for Early Drug Discovery},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {237--247},
year = {2011},
url = {https://doi.org/10.1021/ci100426r},
doi = {10.1021/CI100426R},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MeinlOB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MelchorMJ11,
author = {Santiago Melchor and
Francisco J. Martin{-}Martinez and
Jos{\'{e}} A. Dobado Jimez},
title = {CoNTub v2.0 - Algorithms for Constructing \emph{C}\({}_{\mbox{3}}\)-Symmetric
Models of Three-Nanotube Junctions},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1492--1505},
year = {2011},
url = {https://doi.org/10.1021/ci200056p},
doi = {10.1021/CI200056P},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MelchorMJ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MercaderDFC11,
author = {Andrew G. Mercader and
Pablo Duchowicz and
Francisco M. Fern{\'{a}}ndez and
Eduardo A. Castro},
title = {Advances in the Replacement and Enhanced Replacement Method in {QSAR}
and {QSPR} Theories},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {7},
pages = {1575--1581},
year = {2011},
url = {https://doi.org/10.1021/ci200079b},
doi = {10.1021/CI200079B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MercaderDFC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MeshkatKZWK11,
author = {Siavash Meshkat and
Anthony E. Klon and
Jinming Zou and
Jeffrey S. Wiseman and
Zenon Konteatis},
title = {Transplant-Insert-Constrain-Relax-Assemble {(TICRA):} Protein-Ligand
Complex Structure Modeling and Application to Kinases},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {1},
pages = {52--60},
year = {2011},
url = {https://doi.org/10.1021/ci100256u},
doi = {10.1021/CI100256U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MeshkatKZWK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MeslamaniR11,
author = {Jamel Meslamani and
Didier Rognan},
title = {Enhancing the Accuracy of Chemogenomic Models with a Three-Dimensional
Binding Site Kernel},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {7},
pages = {1593--1603},
year = {2011},
url = {https://doi.org/10.1021/ci200166t},
doi = {10.1021/CI200166T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MeslamaniR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MokB11,
author = {N. Yi Mok and
Ruth Brenk},
title = {Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow
for Assembling an Ion Channel-Focused Screening Library},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2449--2454},
year = {2011},
url = {https://doi.org/10.1021/ci200260t},
doi = {10.1021/CI200260T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MokB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MoriMB11,
author = {Mattia Mori and
Fabrizio Manetti and
Maurizio Botta},
title = {Predicting the Binding Mode of Known NCp7 Inhibitors To Facilitate
the Design of Novel Modulators},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {446--454},
year = {2011},
url = {https://doi.org/10.1021/ci100393m},
doi = {10.1021/CI100393M},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MoriMB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MottoBSDB11,
author = {Ilaria Motto and
Annalisa Bordogna and
Anatoly A. Soshilov and
Michael S. Denison and
Laura Bonati},
title = {New Aryl Hydrocarbon Receptor Homology Model Targeted To Improve Docking
Reliability},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2868--2881},
year = {2011},
url = {https://doi.org/10.1021/ci2001617},
doi = {10.1021/CI2001617},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MottoBSDB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MuehlbacherKKHC11,
author = {Markus Muehlbacher and
Ahmed M. El Kerdawy and
Christian Kramer and
Brian Hudson and
Timothy Clark},
title = {Conformation-Dependent {QSPR} Models: logP\({}_{\mbox{OW}}\)},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2408--2416},
year = {2011},
url = {https://doi.org/10.1021/ci200276v},
doi = {10.1021/CI200276V},
timestamp = {Tue, 04 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MuehlbacherKKHC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MukherjeeM11,
author = {Prasenjit Mukherjee and
Eric J. Martin},
title = {Development of a Minimal Kinase Ensemble Receptor {(MKER)} for Surrogate
AutoShim},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2697--2705},
year = {2011},
url = {https://doi.org/10.1021/ci200234p},
doi = {10.1021/CI200234P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MukherjeeM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MukherjeeSDA11,
author = {Prasenjit Mukherjee and
Falgun Shah and
Prashant V. Desai and
Mitchell A. Avery},
title = {Inhibitors of SARS-3CL\({}^{\mbox{pro}}\): Virtual Screening, Biological
Evaluation, and Molecular Dynamics Simulation Studies},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1376--1392},
year = {2011},
url = {https://doi.org/10.1021/ci1004916},
doi = {10.1021/CI1004916},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MukherjeeSDA11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MusianiBC11,
author = {Francesco Musiani and
Matteo Bellucci and
Stefano Ciurli},
title = {Model Structures of Helicobacter pylori UreD(H) Domains: {A} Putative
Molecular Recognition Platform},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {7},
pages = {1513--1520},
year = {2011},
url = {https://doi.org/10.1021/ci200183n},
doi = {10.1021/CI200183N},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MusianiBC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MussaHNG11,
author = {Hamse Y. Mussa and
Lezan Hawizy and
Florian Nigsch and
Robert C. Glen},
title = {Classifying Large Chemical Data Sets: Using {A} Regularized Potential
Function Method},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {1},
pages = {4--14},
year = {2011},
url = {https://doi.org/10.1021/ci100022u},
doi = {10.1021/CI100022U},
timestamp = {Mon, 01 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MussaHNG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MyHVM11,
author = {Nguyen Hoa My and
Hajime Hirao and
Dang Ung Van and
Keiji Morokuma},
title = {Computational Studies of Bacterial Resistance to {\(\beta\)}-Lactam
Antibiotics: Mechanism of Covalent Inhibition of the Penicillin-Binding
Protein 2a (PBP2a)},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3226--3234},
year = {2011},
url = {https://doi.org/10.1021/ci2004175},
doi = {10.1021/CI2004175},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MyHVM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NamasivayamIB11,
author = {Vigneshwaran Namasivayam and
Preeti Iyer and
J{\"{u}}rgen Bajorath},
title = {Extraction of Discontinuous Structure-Activity Relationships from
Compound Data Sets through Particle Swarm Optimization},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {7},
pages = {1545--1551},
year = {2011},
url = {https://doi.org/10.1021/ci2001692},
doi = {10.1021/CI2001692},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NamasivayamIB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NatesanWLBKB11,
author = {Senthil Natesan and
Tiansheng Wang and
Viera Lukacova and
Vladimir Bartus and
Akash Khandelwal and
Stefan Balaz},
title = {Rigorous Treatment of Multispecies Multimode Ligand-Receptor Interactions
in 3D-QSAR: CoMFA Analysis of Thyroxine Analogs Binding to Transthyretin},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {5},
pages = {1132--1150},
year = {2011},
url = {https://doi.org/10.1021/ci200055s},
doi = {10.1021/CI200055S},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NatesanWLBKB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NeudertK11,
author = {Gerd Neudert and
Gerhard Klebe},
title = {\emph{DSX}: {A} Knowledge-Based Scoring Function for the Assessment
of Protein-Ligand Complexes},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2731--2745},
year = {2011},
url = {https://doi.org/10.1021/ci200274q},
doi = {10.1021/CI200274Q},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NeudertK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NguyenML11,
author = {Trang Truc Nguyen and
Binh Khanh Mai and
Mai Suan Li},
title = {Study of Tamiflu Sensitivity to Variants of {A/H5N1} Virus Using Different
Force Fields},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2266--2276},
year = {2011},
url = {https://doi.org/10.1021/ci2000743},
doi = {10.1021/CI2000743},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NguyenML11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NicholsBIM11,
author = {Sara E. Nichols and
Riccardo Baron and
Anthony Ivetac and
James Andrew McCammon},
title = {Predictive Power of Molecular Dynamics Receptor Structures in Virtual
Screening},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1439--1446},
year = {2011},
url = {https://doi.org/10.1021/ci200117n},
doi = {10.1021/CI200117N},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NicholsBIM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NiijimaYO11,
author = {Satoshi Niijima and
Hiroaki Yabuuchi and
Yasushi Okuno},
title = {Cross-Target View to Feature Selection: Identification of Molecular
Interaction Features in Ligand-Target Space},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {1},
pages = {15--24},
year = {2011},
url = {https://doi.org/10.1021/ci1001394},
doi = {10.1021/CI1001394},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NiijimaYO11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NiinivehmasVLPP11,
author = {Sanna P. Niinivehmas and
Salla I. Virtanen and
Jukka V. Lehtonen and
Pekka A. Postila and
Olli T. Pentik{\"{a}}inen},
title = {Comparison of Virtual High-Throughput Screening Methods for the Identification
of Phosphodiesterase-5 Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1353--1363},
year = {2011},
url = {https://doi.org/10.1021/ci1004527},
doi = {10.1021/CI1004527},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NiinivehmasVLPP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NovikovZSSKC11,
author = {Fedor N. Novikov and
Alexey A. Zeifman and
Oleg V. Stroganov and
Viktor S. Stroylov and
Val Kulkov and
Ghermes G. Chilov},
title = {{CSAR} Scoring Challenge Reveals the Need for New Concepts in Estimating
Protein-Ligand Binding Affinity},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2090--2096},
year = {2011},
url = {https://doi.org/10.1021/ci200034y},
doi = {10.1021/CI200034Y},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NovikovZSSKC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NovotarskyiSKPT11,
author = {Sergii Novotarskyi and
Iurii Sushko and
Robert K{\"{o}}rner and
Anil Kumar Pandey and
Igor V. Tetko},
title = {A comparison of different {QSAR} approaches to modeling {CYP450} 1A2
inhibition},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1271--1280},
year = {2011},
url = {https://doi.org/10.1021/ci200091h},
doi = {10.1021/CI200091H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NovotarskyiSKPT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NowosielskiHWSPLGR11,
author = {Marcin Nowosielski and
Marcin Hoffmann and
Lucjan Stanislaw Wyrwicz and
Piotr Stepniak and
Dariusz Plewczynski and
Michal Lazniewski and
Krzysztof Ginalski and
Leszek Rychlewski},
title = {Detailed Mechanism of Squalene Epoxidase Inhibition by Terbinafine},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {455--462},
year = {2011},
url = {https://doi.org/10.1021/ci100403b},
doi = {10.1021/CI100403B},
timestamp = {Fri, 27 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NowosielskiHWSPLGR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OashiRRM11,
author = {Taiji Oashi and
Ashley L. Ringer and
E. Prabhu Raman and
Alexander D. MacKerell Jr.},
title = {Automated Selection of Compounds with Physicochemical Properties To
Maximize Bioavailability and Druglikeness},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {1},
pages = {148--158},
year = {2011},
url = {https://doi.org/10.1021/ci100359a},
doi = {10.1021/CI100359A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/OashiRRM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Obiol-PardoGSSP11,
author = {Cristian Obiol{-}Pardo and
Julio Gomis{-}Tena and
Ferran Sanz and
Javier Saiz and
Manuel Pastor},
title = {A Multiscale Simulation System for the Prediction of Drug-Induced
Cardiotoxicity},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {483--492},
year = {2011},
url = {https://doi.org/10.1021/ci100423z},
doi = {10.1021/CI100423Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Obiol-PardoGSSP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OehmeWB11,
author = {Daniel P. Oehme and
David J. D. Wilson and
Robert T. C. Brownlee},
title = {Effect of Structural Stress on the Flexibility and Adaptability of
{HIV-1} Protease},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {5},
pages = {1064--1073},
year = {2011},
url = {https://doi.org/10.1021/ci2000677},
doi = {10.1021/CI2000677},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/OehmeWB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OwenNML11,
author = {John R. Owen and
Ian T. Nabney and
Jos{\'{e}} L. Medina{-}Franco and
Fabian L{\'{o}}pez{-}Vallejo},
title = {Visualization of Molecular Fingerprints},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {7},
pages = {1552--1563},
year = {2011},
url = {https://doi.org/10.1021/ci1004042},
doi = {10.1021/CI1004042},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/OwenNML11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PaciosTPSSD11,
author = {Luis Fern{\'{a}}ndez Pacios and
Leticia Tordesillas and
Arantxa Palac{\'{\i}}n and
Rosa S{\'{a}}nchez{-}Monge and
Gabriel Salcedo and
Araceli D{\'{\i}}az{-}Perales},
title = {LocaPep: Localization of Epitopes on Protein Surfaces Using Peptides
from Phage Display Libraries},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1465--1473},
year = {2011},
url = {https://doi.org/10.1021/ci200059c},
doi = {10.1021/CI200059C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PaciosTPSSD11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ParkCKH11,
author = {Hwangseo Park and
Okyung Chi and
Jinhee Kim and
Sungwoo Hong},
title = {Identification of Novel Inhibitors of Tropomyosin-Related Kinase {A}
through the Structure-Based Virtual Screening with Homology-Modeled
Protein Structure},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2986--2993},
year = {2011},
url = {https://doi.org/10.1021/ci200378s},
doi = {10.1021/CI200378S},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ParkCKH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PengYHG11,
author = {Lili X. Peng and
Lei Yu and
Stephen B. Howell and
David A. Gough},
title = {Aggregation Properties of a Polymeric Anticancer Therapeutic: {A}
Coarse-Grained Modeling Study},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3030--3035},
year = {2011},
url = {https://doi.org/10.1021/ci200214m},
doi = {10.1021/CI200214M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PengYHG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Perez-GarridoHBCRE11,
author = {Alfonso P{\'{e}}rez{-}Garrido and
Aliuska Morales Helguera and
Fernanda Borges and
M. Nat{\'{a}}lia Dias Soeiro Cordeiro and
Virginia Rivero and
Amalio Garrido Escudero},
title = {Two New Parameters Based on Distances in a Receiver Operating Characteristic
Chart for the Selection of Classification Models},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2746--2759},
year = {2011},
url = {https://doi.org/10.1021/ci2003076},
doi = {10.1021/CI2003076},
timestamp = {Fri, 30 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Perez-GarridoHBCRE11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Perez-NuenoR11,
author = {Violeta I. P{\'{e}}rez{-}Nueno and
David W. Ritchie},
title = {Using Consensus-Shape Clustering To Identify Promiscuous Ligands and
Protein Targets and To Choose the Right Query for Shape-Based Virtual
Screening},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1233--1248},
year = {2011},
url = {https://doi.org/10.1021/ci100492r},
doi = {10.1021/CI100492R},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Perez-NuenoR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PintoODPR11,
author = {Marta Pinto and
Maria del Mar Orzaez and
Laura Delgado{-}Soler and
Juan Jes{\'{u}}s P{\'{e}}rez and
Jaime Rubio{-}Martinez},
title = {Rational Design of New Class of BH3-Mimetics As Inhibitors of the
Bcl-x\({}_{\mbox{L}}\) Protein},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1249--1258},
year = {2011},
url = {https://doi.org/10.1021/ci100501d},
doi = {10.1021/CI100501D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PintoODPR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PlanesasCTBP11,
author = {Jes{\'{u}}s M. Planesas and
Rosa M. Claramunt and
Jordi Teixid{\'{o}} and
Jos{\'{e}} I. Borrell and
Violeta I. P{\'{e}}rez{-}Nueno},
title = {Improving {VEGFR-2} Docking-Based Screening by Pharmacophore Postfiltering
and Similarity Search Postprocessing},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {4},
pages = {777--787},
year = {2011},
url = {https://doi.org/10.1021/ci1002763},
doi = {10.1021/CI1002763},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PlanesasCTBP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PonsTCOF11,
author = {Carles Pons and
David Talavera and
Xavier de la Cruz and
Modesto Orozco and
Juan Fern{\'{a}}ndez{-}Recio},
title = {Scoring by Intermolecular Pairwise Propensities of Exposed Residues
{(SIPPER):} {A} New Efficient Potential for Protein-Protein Docking},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {370--377},
year = {2011},
url = {https://doi.org/10.1021/ci100353e},
doi = {10.1021/CI100353E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PonsTCOF11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PostilaYP11,
author = {Pekka A. Postila and
Mikko Ylilauri and
Olli T. Pentik{\"{a}}inen},
title = {Full and Partial Agonism of Ionotropic Glutamate Receptors Indicated
by Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {5},
pages = {1037--1047},
year = {2011},
url = {https://doi.org/10.1021/ci2000055},
doi = {10.1021/CI2000055},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PostilaYP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RahamanEDTBA11,
author = {Obaidur Rahaman and
Trilce Estrada and
Douglas J. Doren and
Michela Taufer and
Charles L. Brooks III and
Roger S. Armen},
title = {Evaluation of Several Two-Step Scoring Functions Based on Linear Interaction
Energy, Effective Ligand Size, and Empirical Pair Potentials for Prediction
of Protein-Ligand Binding Geometry and Free Energy},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2047--2065},
year = {2011},
url = {https://doi.org/10.1021/ci1003009},
doi = {10.1021/CI1003009},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RahamanEDTBA11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RamanYGM11,
author = {E. Prabhu Raman and
Wenbo Yu and
Olgun Guvench and
Alexander D. MacKerell Jr.},
title = {Reproducing Crystal Binding Modes of Ligand Functional Groups Using
Site-Identification by Ligand Competitive Saturation {(SILCS)} Simulations},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {4},
pages = {877--896},
year = {2011},
url = {https://doi.org/10.1021/ci100462t},
doi = {10.1021/CI100462T},
timestamp = {Wed, 09 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RamanYGM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RanuS11,
author = {Sayan Ranu and
Ambuj K. Singh},
title = {Novel Method for Pharmacophore Analysis by Examining the Joint Pharmacophore
Space},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {5},
pages = {1106--1121},
year = {2011},
url = {https://doi.org/10.1021/ci100503y},
doi = {10.1021/CI100503Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RanuS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RappKSSJ11,
author = {Chaya Rapp and
Chakrapani Kalyanaraman and
Aviva Schiffmiller and
Esther Leah Schoenbrun and
Matthew P. Jacobson},
title = {A Molecular Mechanics Approach to Modeling Protein-Ligand Interactions:
Relative Binding Affinities in Congeneric Series},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2082--2089},
year = {2011},
url = {https://doi.org/10.1021/ci200033n},
doi = {10.1021/CI200033N},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RappKSSJ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RathkeHBM11,
author = {Fabian Rathke and
Katja Hansen and
Ulf Brefeld and
Klaus{-}Robert M{\"{u}}ller},
title = {StructRank: {A} New Approach for Ligand-Based Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {1},
pages = {83--92},
year = {2011},
url = {https://doi.org/10.1021/ci100308f},
doi = {10.1021/CI100308F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RathkeHBM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RenLZXCFPCWY11,
author = {Ji{-}Xia Ren and
Lin{-}Li Li and
Ren{-}Lin Zheng and
Huan{-}Zhang Xie and
Zhi{-}Xing Cao and
Shan Feng and
You{-}Li Pan and
Xin Chen and
Yu{-}Quan Wei and
Sheng{-}Yong Yang},
title = {Discovery of Novel Pim-1 Kinase Inhibitors by a Hierarchical Multistage
Virtual Screening Approach Based on {SVM} Model, Pharmacophore, and
Molecular Docking},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1364--1375},
year = {2011},
url = {https://doi.org/10.1021/ci100464b},
doi = {10.1021/CI100464B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RenLZXCFPCWY11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RiboneQMB11,
author = {Sergio R. Ribone and
Mario A. Quevedo and
Marcela Madrid and
Margarita C. Brin{\'{o}}n},
title = {Rational Approaches for the Design of Effective Human Immunodeficiency
Virus Type 1 Nonnucleoside Reverse Transcriptase Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {1},
pages = {130--138},
year = {2011},
url = {https://doi.org/10.1021/ci1001636},
doi = {10.1021/CI1001636},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RiboneQMB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RipphausenNWB11,
author = {Peter Ripphausen and
Britta Nisius and
Mathias Wawer and
J{\"{u}}rgen Bajorath},
title = {Rationalizing the Role of {SAR} Tolerance for Ligand-Based Virtual
Screening},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {4},
pages = {837--842},
year = {2011},
url = {https://doi.org/10.1021/ci200064c},
doi = {10.1021/CI200064C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RipphausenNWB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RipphausenWB11,
author = {Peter Ripphausen and
Anne Mai Wassermann and
J{\"{u}}rgen Bajorath},
title = {{REPROVIS-DB:} {A} Benchmark System for Ligand-Based Virtual Screening
Derived from Reproducible Prospective Applications},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2467--2473},
year = {2011},
url = {https://doi.org/10.1021/ci200309j},
doi = {10.1021/CI200309J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RipphausenWB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Rivera-BorrotoMVG11,
author = {Oscar Miguel Rivera{-}Borroto and
Yovani Marrero{-}Ponce and
Jos{\'{e}} Manuel Garc{\'{\i}}a de la Vega and
Ricardo del Coraz{\'{o}}n Grau{-}{\'{A}}balo},
title = {Comparison of Combinatorial Clustering Methods on Pharmacological
Data Sets Represented by Machine Learning-Selected Real Molecular
Descriptors},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3036--3049},
year = {2011},
url = {https://doi.org/10.1021/ci2000083},
doi = {10.1021/CI2000083},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Rivera-BorrotoMVG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RodriguesCF11,
author = {Danilo A. Rodrigues and
Nivan B. da Costa Jr. and
Ricardo Oliveira Freire},
title = {Would the Pseudocoordination Centre Method Be Appropriate To Describe
the Geometries of Lanthanide Complexes?},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {1},
pages = {45--51},
year = {2011},
url = {https://doi.org/10.1021/ci100205c},
doi = {10.1021/CI100205C},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RodriguesCF11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RomanDB11,
author = {Maciej Roman and
Jan Cz. Dobrowolski and
Malgorzata Baranska},
title = {Theoretical Modeling of Molecular Spectra Parameters of Disubstituted
Diacetylenes},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {283--295},
year = {2011},
url = {https://doi.org/10.1021/ci1003587},
doi = {10.1021/CI1003587},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RomanDB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RossatoEVS11,
author = {Gianluca Rossato and
Beat Ernst and
Angelo Vedani and
Martin Smiesko},
title = {AcquaAlta: {A} Directional Approach to the Solvation of Ligand-Protein
Complexes},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1867--1881},
year = {2011},
url = {https://doi.org/10.1021/ci200150p},
doi = {10.1021/CI200150P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RossatoEVS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RouxKHMBNTGWN11,
author = {Antoine Le Roux and
Igor Kuzmanovski and
Damien Habrant and
St{\'{e}}phane Meunier and
Pierre Bischoff and
Brice Nadal and
Sophie A.{-}L. Thetiot{-}Laurent and
Thierry Le Gall and
Alain Wagner and
Marjana Novic},
title = {Design and Synthesis of New Antioxidants Predicted by the Model Developed
on a Set of Pulvinic Acid Derivatives},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3050--3059},
year = {2011},
url = {https://doi.org/10.1021/ci200205d},
doi = {10.1021/CI200205D},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RouxKHMBNTGWN11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RoyS11,
author = {Kuldeep K. Roy and
Anil K. Saxena},
title = {Structural Basis for the {\(\beta\)}-Adrenergic Receptor Subtype Selectivity
of the Representative Agonists and Antagonists},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1405--1422},
year = {2011},
url = {https://doi.org/10.1021/ci2000874},
doi = {10.1021/CI2000874},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RoyS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SageWJ11,
author = {Carleton R. Sage and
Runtong Wang and
Gareth Jones},
title = {G-Protein Coupled Receptors Virtual Screening Using Genetic Algorithm
Focused Chemical Space},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1754--1761},
year = {2011},
url = {https://doi.org/10.1021/ci200043z},
doi = {10.1021/CI200043Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SageWJ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SaitoHH11,
author = {Shigeru Saito and
Takatsugu Hirokawa and
Katsuhisa Horimoto},
title = {Discovery of Chemical Compound Groups with Common Structures by a
Network Analysis Approach (Affinity Prediction Method)},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {1},
pages = {61--68},
year = {2011},
url = {https://doi.org/10.1021/ci100262s},
doi = {10.1021/CI100262S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SaitoHH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SambasivaraoA11,
author = {Somisetti V. Sambasivarao and
Orlando Acevedo},
title = {Computational Insight into Small Molecule Inhibition of Cyclophilins},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {475--482},
year = {2011},
url = {https://doi.org/10.1021/ci1004114},
doi = {10.1021/CI1004114},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SambasivaraoA11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SandersVGRVNVK11,
author = {Marijn P. A. Sanders and
Stefan Verhoeven and
Chris de Graaf and
Luc Roumen and
Bas Vroling and
Sander B. Nabuurs and
Jacob de Vlieg and
Jan P. G. Klomp},
title = {Snooker: {A} Structure-Based Pharmacophore Generation Tool Applied
to Class {A} GPCRs},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2277--2292},
year = {2011},
url = {https://doi.org/10.1021/ci200088d},
doi = {10.1021/CI200088D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SandersVGRVNVK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SastryDS11,
author = {G. Madhavi Sastry and
Steven L. Dixon and
Woody Sherman},
title = {Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based
on Atom/Feature-Pair Similarities and Volume Overlap Scoring},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2455--2466},
year = {2011},
url = {https://doi.org/10.1021/ci2002704},
doi = {10.1021/CI2002704},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SastryDS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchattelHJZL11,
author = {Verena Schattel and
Georg Hinselmann and
Andreas Jahn and
Andreas Zell and
Stefan Laufer},
title = {Modeling and Benchmark Data Set for the Inhibition of c-Jun N-terminal
Kinase-3},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {3},
pages = {670--679},
year = {2011},
url = {https://doi.org/10.1021/ci100410h},
doi = {10.1021/CI100410H},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SchattelHJZL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SegallCLLMS11,
author = {Matthew D. Segall and
Edmund J. Champness and
Chris Leeding and
Ryan H. Lilien and
Ramgopal R. Mettu and
Brian W. Stevens},
title = {Applying Medicinal Chemistry Transformations and Multiparameter Optimization
to Guide the Search for High-Quality Leads and Candidates},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2967--2976},
year = {2011},
url = {https://doi.org/10.1021/ci2003208},
doi = {10.1021/CI2003208},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SegallCLLMS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShahMGLRTA11,
author = {Falgun Shah and
Prasenjit Mukherjee and
Jiri Gut and
Jennifer Legac and
Philip J. Rosenthal and
Babu L. Tekwani and
Mitchell A. Avery},
title = {Identification of Novel Malarial Cysteine Protease Inhibitors Using
Structure-Based Virtual Screening of a Focused Cysteine Protease Inhibitor
Library},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {4},
pages = {852--864},
year = {2011},
url = {https://doi.org/10.1021/ci200029y},
doi = {10.1021/CI200029Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ShahMGLRTA11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShahlaeiMFS11,
author = {Mohsen Shahlaei and
Armin Madadkar{-}Sobhani and
Afshin Fassihi and
Lotfollah Saghaie},
title = {Exploring a Model of a Chemokine Receptor/Ligand Complex in an Explicit
Membrane Environment by Molecular Dynamics Simulation: The Human {CCR1}
Receptor},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2717--2730},
year = {2011},
url = {https://doi.org/10.1021/ci200261f},
doi = {10.1021/CI200261F},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShahlaeiMFS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShelleyCS11,
author = {John C. Shelley and
David Calkins and
Arron P. Sullivan},
title = {Comments on the Article "Evaluation of p\emph{K}\({}_{\mbox{a}}\)
Estimation Methods on 211 Druglike Compounds"},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {1},
pages = {102--104},
year = {2011},
url = {https://doi.org/10.1021/ci100332m},
doi = {10.1021/CI100332M},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShelleyCS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShenJCHBS11,
author = {Lingling Shen and
Theresa L. Johnson and
Susan Clugston and
Hongwei Huang and
Kenneth J. Butenhof and
Robert V. Stanton},
title = {Molecular Dynamics Simulation and Binding Energy Calculation for Estimation
of Oligonucleotide Duplex Thermostability in RNA-Based Therapeutics},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1957--1965},
year = {2011},
url = {https://doi.org/10.1021/ci200141j},
doi = {10.1021/CI200141J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ShenJCHBS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShenXZLLLDLZSJ11,
author = {Qiancheng Shen and
Bing Xiong and
Mingyue Zheng and
Xiaomin Luo and
Cheng Luo and
Xian Liu and
Yun Du and
Jing Li and
Weiliang Zhu and
Jingkang Shen and
Hualiang Jiang},
title = {Knowledge-Based Scoring Functions in Drug Design: 2. Can the Knowledge
Base Be Enriched?},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {386--397},
year = {2011},
url = {https://doi.org/10.1021/ci100343j},
doi = {10.1021/CI100343J},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShenXZLLLDLZSJ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShihLZCCWTT11,
author = {Kuei{-}Chung Shih and
Chun{-}Yuan Lin and
Jiayi Zhou and
Hsiao{-}Chieh Chi and
Ting{-}Shou Chen and
Chun{-}Chung Wang and
Hsiang{-}Wen Tseng and
Chuan Yi Tang},
title = {Development of Novel 3D-QSAR Combination Approach for Screening and
Optimizing B-Raf Inhibitors in silico},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {398--407},
year = {2011},
url = {https://doi.org/10.1021/ci100351s},
doi = {10.1021/CI100351S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ShihLZCCWTT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SinghBJ11,
author = {Tanya Singh and
D. Biswas and
Bhyravabhotla Jayaram},
title = {\emph{AADS} - An Automated Active Site Identification, Docking, and
Scoring Protocol for Protein Targets Based on Physicochemical Descriptors},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2515--2527},
year = {2011},
url = {https://doi.org/10.1021/ci200193z},
doi = {10.1021/CI200193Z},
timestamp = {Tue, 29 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SinghBJ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SmithDUEYWC11,
author = {Richard D. Smith and
James B. Dunbar Jr. and
Peter Man{-}Un Ung and
Emilio Xavier Esposito and
Chao{-}Yie Yang and
Shaomeng Wang and
Heather A. Carlson},
title = {{CSAR} Benchmark Exercise of 2010: Combined Evaluation Across All
Submitted Scoring Functions},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2115--2131},
year = {2011},
url = {https://doi.org/10.1021/ci200269q},
doi = {10.1021/CI200269Q},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SmithDUEYWC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SommerDGSR0D11,
author = {Bj{\"{o}}rn Sommer and
Tim Dingersen and
Christian Gamroth and
Sebastian Schneider and
Sebastian Rubert and
Jens Kr{\"{u}}ger and
Karl{-}Josef Dietz},
title = {CELLmicrocosmos 2.2 MembraneEditor: {A} Modular Interactive Shape-Based
Software Approach To Solve Heterogeneous Membrane Packing Problems},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {5},
pages = {1165--1182},
year = {2011},
url = {https://doi.org/10.1021/ci1003619},
doi = {10.1021/CI1003619},
timestamp = {Wed, 08 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SommerDGSR0D11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SpitzmullerVK11,
author = {Andreas Spitzm{\"{u}}ller and
Hans F. G. Velec and
Gerhard Klebe},
title = {MiniMuDS: {A} New Optimizer using Knowledge-Based Potentials Improves
Scoring of Docking Solutions},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1423--1430},
year = {2011},
url = {https://doi.org/10.1021/ci200098v},
doi = {10.1021/CI200098V},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SpitzmullerVK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SpjuthEHBC11,
author = {Ola Spjuth and
Martin Eklund and
Ernst Ahlberg Helgee and
Scott Boyer and
Lars Carlsson},
title = {Integrated Decision Support for Assessing Chemical Liabilities},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1840--1847},
year = {2011},
url = {https://doi.org/10.1021/ci200242c},
doi = {10.1021/CI200242C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SpjuthEHBC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SrivastavaCKS11,
author = {Hemant Kumar Srivastava and
Mukesh Chourasia and
Devesh Kumar and
G. Narahari Sastry},
title = {Comparison of Computational Methods to Model {DNA} Minor Groove Binders},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {3},
pages = {558--571},
year = {2011},
url = {https://doi.org/10.1021/ci100474n},
doi = {10.1021/CI100474N},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SrivastavaCKS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/StumpfeB11,
author = {Dagmar Stumpfe and
J{\"{u}}rgen Bajorath},
title = {Assessing the Confidence Level of Public Domain Compound Activity
Data and the Impact of Alternative Potency Measurements on {SAR} Analysis},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3131--3137},
year = {2011},
url = {https://doi.org/10.1021/ci2004434},
doi = {10.1021/CI2004434},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/StumpfeB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SuleaCP11,
author = {Traian Sulea and
Qizhi Cui and
Enrico O. Purisima},
title = {Solvated Interaction Energy {(SIE)} for Scoring Protein-Ligand Binding
Affinities. 2. Benchmark in the {CSAR-2010} Scoring Exercise},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2066--2081},
year = {2011},
url = {https://doi.org/10.1021/ci2000242},
doi = {10.1021/CI2000242},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SuleaCP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SunVXAH11,
author = {Hongmao Sun and
Henrike Veith and
Menghang Xia and
Christopher P. Austin and
Ruili Huang},
title = {Predictive Models for Cytochrome {P450} Isozymes Based on Quantitative
High Throughput Screening Data},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2474--2481},
year = {2011},
url = {https://doi.org/10.1021/ci200311w},
doi = {10.1021/CI200311W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SunVXAH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SvegeljTBRSG11,
author = {Mojca Brunskole Svegelj and
Samo Turk and
Boris Brus and
Tea Lanisnik Rizner and
Jure Stojan and
Stanislav Gobec},
title = {Novel Inhibitors of Trihydroxynaphthalene Reductase with Antifungal
Activity Identified by Ligand-Based and Structure-Based Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {7},
pages = {1716--1724},
year = {2011},
url = {https://doi.org/10.1021/ci2001499},
doi = {10.1021/CI2001499},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SvegeljTBRSG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TahaHAAYS11,
author = {Mutasem O. Taha and
Maha Habash and
Zeina Al{-}Hadidi and
Amal Al{-}Bakri and
Khaled Younis and
Suhaib Sisan},
title = {Docking-Based Comparative Intermolecular Contacts Analysis as New
3-D {QSAR} Concept for Validating Docking Studies and in Silico Screening:
{NMT} and {GP} Inhibitors as Case Studies},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {3},
pages = {647--669},
year = {2011},
url = {https://doi.org/10.1021/ci100368t},
doi = {10.1021/CI100368T},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TahaHAAYS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TakarabeSKGK11,
author = {Masataka Takarabe and
Daichi Shigemizu and
Masaaki Kotera and
Susumu Goto and
Minoru Kanehisa},
title = {Network-Based Analysis and Characterization of Adverse Drug-Drug Interactions},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2977--2985},
year = {2011},
url = {https://doi.org/10.1021/ci200367w},
doi = {10.1021/CI200367W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TakarabeSKGK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TangM11,
author = {Yat T. Tang and
Garland R. Marshall},
title = {{PHOENIX:} {A} Scoring Function for Affinity Prediction Derived Using
High-Resolution Crystal Structures and Calorimetry Measurements},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {214--228},
year = {2011},
url = {https://doi.org/10.1021/ci100257s},
doi = {10.1021/CI100257S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TangM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TaniguchiDL11,
author = {Masahiko Taniguchi and
Hai Du and
Jonathan S. Lindsey},
title = {Virtual Libraries of Tetrapyrrole Macrocycles. Combinatorics, Isomers,
Product Distributions, and Data Mining},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2233--2247},
year = {2011},
url = {https://doi.org/10.1021/ci200240e},
doi = {10.1021/CI200240E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TaniguchiDL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Taylor11,
author = {Robin Taylor},
title = {Short Nonbonded Contact Distances in Organic Molecules and Their Use
as Atom-Clash Criteria in Conformer Validation and Searching},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {4},
pages = {897--908},
year = {2011},
url = {https://doi.org/10.1021/ci100466h},
doi = {10.1021/CI100466H},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Taylor11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ThangapandianJSL11,
author = {Sundarapandian Thangapandian and
Shalini John and
Sugunadevi Sakkiah and
Keun Woo Lee},
title = {Molecular Docking and Pharmacophore Filtering in the Discovery of
Dual-Inhibitors for Human Leukotriene {A4} Hydrolase and Leukotriene
{C4} Synthase},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {1},
pages = {33--44},
year = {2011},
url = {https://doi.org/10.1021/ci1002813},
doi = {10.1021/CI1002813},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ThangapandianJSL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Toukach11,
author = {Philip V. Toukach},
title = {Bacterial Carbohydrate Structure Database 3: Principles and Realization},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {1},
pages = {159--170},
year = {2011},
url = {https://doi.org/10.1021/ci100150d},
doi = {10.1021/CI100150D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Toukach11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TranZ11,
author = {Hoang T. Tran and
Shuxing Zhang},
title = {Accurate Prediction of the Bound Form of the Akt Pleckstrin Homology
Domain Using Normal Mode Analysis To Explore Structural Flexibility},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2352--2360},
year = {2011},
url = {https://doi.org/10.1021/ci2001742},
doi = {10.1021/CI2001742},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TranZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TsutsumiO11,
author = {Motosuke Tsutsumi and
Joji M. Otaki},
title = {Parallel and Antiparallel {\(\beta\)}-Strands Differ in Amino Acid
Composition and Availability of Short Constituent Sequences},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1457--1464},
year = {2011},
url = {https://doi.org/10.1021/ci200027d},
doi = {10.1021/CI200027D},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TsutsumiO11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/UrbaczekKFLHGSR11,
author = {Sascha Urbaczek and
Adrian Kolodzik and
J. Robert Fischer and
Tobias Lippert and
Stefan Heuser and
Inken Groth and
Tanja Schulz{-}Gasch and
Matthias Rarey},
title = {{NAOMI:} On the Almost Trivial Task of Reading Molecules from Different
File formats},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3199--3207},
year = {2011},
url = {https://doi.org/10.1021/ci200324e},
doi = {10.1021/CI200324E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/UrbaczekKFLHGSR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VarekovaGISKSBAHK11,
author = {Radka Svobodov{\'{a}} Varekov{\'{a}} and
Stanislav Geidl and
Crina{-}Maria Ionescu and
Ondrej Skrehota and
Michal Kudera and
David Sehnal and
Tom{\'{a}}s Bouchal and
Ruben Abagyan and
Heinrich J. Huber and
Jaroslav Koca},
title = {Predicting p\emph{K}\({}_{\mbox{a}}\) Values of Substituted Phenols
from Atomic Charges: Comparison of Different Quantum Mechanical Methods
and Charge Distribution Schemes},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1795--1806},
year = {2011},
url = {https://doi.org/10.1021/ci200133w},
doi = {10.1021/CI200133W},
timestamp = {Thu, 23 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VarekovaGISKSBAHK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VarinSER11,
author = {Thibault Varin and
Ansgar Schuffenhauer and
Peter Ertl and
Steffen Renner},
title = {Mining for Bioactive Scaffolds with Scaffold Networks: Improved Compound
Set Enrichment from Primary Screening Data},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {7},
pages = {1528--1538},
year = {2011},
url = {https://doi.org/10.1021/ci2000924},
doi = {10.1021/CI2000924},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VarinSER11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VogelBB11,
author = {Simon M. Vogel and
Matthias R. Bauer and
Frank M. Boeckler},
title = {{DEKOIS:} Demanding Evaluation Kits for Objective \emph{in Silico}
Screening - {A} Versatile Tool for Benchmarking Docking Programs and
Scoring Functions},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2650--2665},
year = {2011},
url = {https://doi.org/10.1021/ci2001549},
doi = {10.1021/CI2001549},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VogelBB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VogtB11,
author = {Martin Vogt and
J{\"{u}}rgen Bajorath},
title = {Introduction of the Conditional Correlated Bernoulli Model of Similarity
Value Distributions and its Application to the Prospective Prediction
of Fingerprint Search Performance},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2496--2506},
year = {2011},
url = {https://doi.org/10.1021/ci2003472},
doi = {10.1021/CI2003472},
timestamp = {Mon, 30 Nov 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VogtB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VogtHB11,
author = {Martin Vogt and
Yun Huang and
J{\"{u}}rgen Bajorath},
title = {From Activity Cliffs to Activity Ridges: Informative Data Structures
for {SAR} Analysis},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1848--1856},
year = {2011},
url = {https://doi.org/10.1021/ci2002473},
doi = {10.1021/CI2002473},
timestamp = {Mon, 30 Nov 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VogtHB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WadaKNF11,
author = {Mitsuhito Wada and
Eiji Kanamori and
Haruki Nakamura and
Yoshifumi Fukunishi},
title = {Selection of In Silico Drug Screening Results for G-Protein-Coupled
Receptors by Using Universal Active Probes},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2398--2407},
year = {2011},
url = {https://doi.org/10.1021/ci200236x},
doi = {10.1021/CI200236X},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WadaKNF11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WallachJNSL11,
author = {Izhar Wallach and
Navdeep Jaitly and
Kong T. Nguyen and
Matthieu Schapira and
Ryan H. Lilien},
title = {Normalizing Molecular Docking Rankings using Virtually Generated Decoys},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1817--1830},
year = {2011},
url = {https://doi.org/10.1021/ci200175h},
doi = {10.1021/CI200175H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WallachJNSL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WallachL11,
author = {Izhar Wallach and
Ryan H. Lilien},
title = {Virtual Decoy Sets for Molecular Docking Benchmarks},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {196--202},
year = {2011},
url = {https://doi.org/10.1021/ci100374f},
doi = {10.1021/CI100374F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WallachL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WallnoeferLF11,
author = {Hannes G. Wallnoefer and
Klaus R. Liedl and
Thomas Fox},
title = {A GRID-Derived Water Network Stabilizes Molecular Dynamics Computer
Simulations of a Protease},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2860--2867},
year = {2011},
url = {https://doi.org/10.1021/ci200138u},
doi = {10.1021/CI200138U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WallnoeferLF11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangCLBGY11,
author = {Zhi Wang and
Yuanying Chen and
Hu Liang and
Andreas Bender and
Robert C. Glen and
Aixia Yan},
title = {P-glycoprotein Substrate Models Using Support Vector Machines Based
on a Comprehensive Data set},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1447--1456},
year = {2011},
url = {https://doi.org/10.1021/ci2001583},
doi = {10.1021/CI2001583},
timestamp = {Tue, 31 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangCLBGY11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangLCPO11,
author = {Jui{-}Chih Wang and
Jung{-}Hsin Lin and
Chung{-}Ming Chen and
Alex L. Perryman and
Arthur J. Olson},
title = {Robust Scoring Functions for Protein-Ligand Interactions with Quantum
Chemical Charge Models},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2528--2537},
year = {2011},
url = {https://doi.org/10.1021/ci200220v},
doi = {10.1021/CI200220V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangLCPO11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangLWLZLZLZJ11,
author = {Fei Wang and
DongXiang Liu and
Heyao Wang and
Cheng Luo and
Mingyue Zheng and
Hong Liu and
Weiliang Zhu and
Xiaomin Luo and
Jian Zhang and
Hualiang Jiang},
title = {Computational Screening for Active Compounds Targeting Protein Sequences:
Methodology and Experimental Validation},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2821--2828},
year = {2011},
url = {https://doi.org/10.1021/ci200264h},
doi = {10.1021/CI200264H},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangLWLZLZLZJ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangWXXG11,
author = {Xuemei Wang and
Shanshan Wu and
Dingguo Xu and
Daiqian Xie and
Hua Guo},
title = {Inhibitor and Substrate Binding by Angiotensin-Converting Enzyme:
Quantum Mechanical/Molecular Mechanical Molecular Dynamics Studies},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {5},
pages = {1074--1082},
year = {2011},
url = {https://doi.org/10.1021/ci200083f},
doi = {10.1021/CI200083F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangWXXG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangXWX11,
author = {Lirong Wang and
Zhaojun Xie and
Peter Wipf and
Xiang{-}Qun Xie},
title = {Residue Preference Mapping of Ligand Fragments in the Protein Data
Bank},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {4},
pages = {807--815},
year = {2011},
url = {https://doi.org/10.1021/ci100386y},
doi = {10.1021/CI100386Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangXWX11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WassermannB11,
author = {Anne Mai Wassermann and
J{\"{u}}rgen Bajorath},
title = {A Data Mining Method To Facilitate {SAR} Transfer},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {8},
pages = {1857--1866},
year = {2011},
url = {https://doi.org/10.1021/ci200254k},
doi = {10.1021/CI200254K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WassermannB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WassermannNVB11,
author = {Anne Mai Wassermann and
Britta Nisius and
Martin Vogt and
J{\"{u}}rgen Bajorath},
title = {Correction to Identification of Descriptors Capturing Compound Class-Specific
Features by Mutual Information Analysis},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {508--509},
year = {2011},
url = {https://doi.org/10.1021/ci200022f},
doi = {10.1021/CI200022F},
timestamp = {Mon, 30 Nov 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WassermannNVB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WendtUB11,
author = {Bernd Wendt and
Ulrike Uhrig and
Fabian B{\"{o}}s},
title = {Capturing Structure-Activity Relationships from Chemogenomic Spaces},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {4},
pages = {843--851},
year = {2011},
url = {https://doi.org/10.1021/ci100270x},
doi = {10.1021/CI100270X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WendtUB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WrightC11,
author = {David W. Wright and
Peter V. Coveney},
title = {Resolution of Discordant {HIV-1} Protease Resistance Rankings Using
Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {10},
pages = {2636--2649},
year = {2011},
url = {https://doi.org/10.1021/ci200308r},
doi = {10.1021/CI200308R},
timestamp = {Mon, 07 Sep 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WrightC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WuGES11,
author = {Min Wu and
Elin Grahn and
Leif A. Eriksson and
{\AA}ke Strid},
title = {Computational Evidence for the Role of \emph{Arabidopsis thaliana}
{UVR8} as {UV-B} Photoreceptor and Identification of Its Chromophore
Amino Acids},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1287--1295},
year = {2011},
url = {https://doi.org/10.1021/ci200017f},
doi = {10.1021/CI200017F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WuGES11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WuH11,
author = {Zhijun Wu and
Victor J. Hruby},
title = {Backbone Alignment Modeling of the Structure-Activity Relationships
of Opioid Ligands},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {5},
pages = {1151--1164},
year = {2011},
url = {https://doi.org/10.1021/ci2000852},
doi = {10.1021/CI2000852},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WuH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WuWABK11,
author = {Di Wu and
Qin Wang and
Rajeev S. Assary and
Linda J. Broadbelt and
Goran Krilov},
title = {A Computational Approach To Design and Evaluate Enzymatic Reaction
Pathways: Application to 1-Butanol Production from Pyruvate},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {7},
pages = {1634--1647},
year = {2011},
url = {https://doi.org/10.1021/ci2000659},
doi = {10.1021/CI2000659},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WuWABK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XingGJ11,
author = {Li Xing and
Robert Goulet and
Kjell Johnson},
title = {Statistical Analysis and Compound Selection of Combinatorial Libraries
for Soluble Epoxide Hydrolase},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {7},
pages = {1582--1592},
year = {2011},
url = {https://doi.org/10.1021/ci200123y},
doi = {10.1021/CI200123Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/XingGJ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XuL11,
author = {Mengang Xu and
Markus A. Lill},
title = {Significant Enhancement of Docking Sensitivity Using Implicit Ligand
Sampling},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {3},
pages = {693--706},
year = {2011},
url = {https://doi.org/10.1021/ci100457t},
doi = {10.1021/CI100457T},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XuL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YamanishiPSS11,
author = {Yoshihiro Yamanishi and
Edouard Pauwels and
Hiroto Saigo and
V{\'{e}}ronique Stoven},
title = {Extracting Sets of Chemical Substructures and Protein Domains Governing
Drug-Target Interactions},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {5},
pages = {1183--1194},
year = {2011},
url = {https://doi.org/10.1021/ci100476q},
doi = {10.1021/CI100476Q},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YamanishiPSS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YamashitaFYIH11,
author = {Fumiyoshi Yamashita and
Chunlai Feng and
Shuya Yoshida and
Takayuki Itoh and
Mitsuru Hashida},
title = {Automated Information Extraction and Structure-Activity Relationship
Analysis of Cytochrome {P450} Substrates},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {2},
pages = {378--385},
year = {2011},
url = {https://doi.org/10.1021/ci100334z},
doi = {10.1021/CI100334Z},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YamashitaFYIH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangLRA11,
author = {Eric Yang and
Pu Liu and
Dmitrii N. Rassokhin and
Dimitris K. Agrafiotis},
title = {Stochastic Proximity Embedding on Graphics Processing Units: Taking
Multidimensional Scaling to a New Scale},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2852--2859},
year = {2011},
url = {https://doi.org/10.1021/ci200420c},
doi = {10.1021/CI200420C},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YangLRA11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangQLY11,
author = {Ying Yang and
Jin Qin and
Huanxiang Liu and
Xiaojun Yao},
title = {Molecular Dynamics Simulation, Free Energy Calculation and Structure-Based
3D-QSAR Studies of {B-RAF} Kinase Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {3},
pages = {680--692},
year = {2011},
url = {https://doi.org/10.1021/ci100427j},
doi = {10.1021/CI100427J},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YangQLY11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangSLY11,
author = {Ying Yang and
Yulin Shen and
Huanxiang Liu and
Xiaojun Yao},
title = {Molecular Dynamics Simulation and Free Energy Calculation Studies
of the Binding Mechanism of Allosteric Inhibitors with p38{\(\alpha\)}
{MAP} Kinase},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {12},
pages = {3235--3246},
year = {2011},
url = {https://doi.org/10.1021/ci200159g},
doi = {10.1021/CI200159G},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YangSLY11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YeXH11,
author = {Tao Ye and
Ruchu Xu and
Wenqi Huang},
title = {Global Optimization of Binary Lennard-Jones Clusters Using Three Perturbation
Operators},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {3},
pages = {572--577},
year = {2011},
url = {https://doi.org/10.1021/ci1004256},
doi = {10.1021/CI1004256},
timestamp = {Tue, 30 Jan 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YeXH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YeturuC11,
author = {Kalidas Yeturu and
Nagasuma R. Chandra},
title = {PocketAlign {A} Novel Algorithm for Aligning Binding Sites in Protein
Structures},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {7},
pages = {1725--1736},
year = {2011},
url = {https://doi.org/10.1021/ci200132z},
doi = {10.1021/CI200132Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YeturuC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YongyeBSMMM11,
author = {Austin B. Yongye and
Kendall G. Byler and
Radleigh Santos and
Karina Mart{\'{\i}}nez{-}Mayorga and
Gerald M. Maggiora and
Jos{\'{e}} L. Medina{-}Franco},
title = {Consensus Models of Activity Landscapes with Multiple Chemical, Conformer,
and Property Representations},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1259--1270},
year = {2011},
url = {https://doi.org/10.1021/ci200081k},
doi = {10.1021/CI200081K},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YongyeBSMMM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Yu11,
author = {Melvin J. Yu},
title = {Natural Product-Like Virtual Libraries: Recursive Atom-Based Enumeration},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {3},
pages = {541--557},
year = {2011},
url = {https://doi.org/10.1021/ci1002087},
doi = {10.1021/CI1002087},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Yu11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YuKES11,
author = {Haiying Yu and
Ralph K{\"{u}}hne and
Ralf{-}Uwe Ebert and
Gerrit Sch{\"{u}}{\"{u}}rmann},
title = {Prediction of the Dissociation Constant p\emph{K}\({}_{\mbox{a}}\)
of Organic Acids from Local Molecular Parameters of Their Electronic
Ground State},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2336--2344},
year = {2011},
url = {https://doi.org/10.1021/ci200233s},
doi = {10.1021/CI200233S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YuKES11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YuanLRLLTLZWC11,
author = {Haoliang Yuan and
Tao Lu and
Ting Ran and
Haichun Liu and
Shuai Lu and
Wenting Tai and
Ying Leng and
Weiwei Zhang and
Jian Wang and
Yadong Chen},
title = {Novel Strategy for Three-Dimensional Fragment-Based Lead Discovery},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {4},
pages = {959--974},
year = {2011},
url = {https://doi.org/10.1021/ci200003c},
doi = {10.1021/CI200003C},
timestamp = {Sun, 25 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YuanLRLLTLZWC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YuanPL11,
author = {Yaxia Yuan and
Jianfeng Pei and
Luhua Lai},
title = {LigBuilder 2: {A} Practical \emph{de Novo} Drug Design Approach},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {5},
pages = {1083--1091},
year = {2011},
url = {https://doi.org/10.1021/ci100350u},
doi = {10.1021/CI100350U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YuanPL11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZaretzkiBRHBB11,
author = {Jed Zaretzki and
Charles Bergeron and
Patrik Rydberg and
Tao{-}wei Huang and
Kristin P. Bennett and
Curt M. Breneman},
title = {RS-Predictor: {A} New Tool for Predicting Sites of Cytochrome P450-Mediated
Metabolism Applied to {CYP} 3A4},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {7},
pages = {1667--1689},
year = {2011},
url = {https://doi.org/10.1021/ci2000488},
doi = {10.1021/CI2000488},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZaretzkiBRHBB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangLH11,
author = {Jintao Zhang and
Gerald H. Lushington and
Jun Huan},
title = {Characterizing the Diversity and Biological Relevance of the {MLPCN}
Assay Manifold and Screening Set},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1205--1215},
year = {2011},
url = {https://doi.org/10.1021/ci1003015},
doi = {10.1021/CI1003015},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangLH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangLLW11,
author = {Tao Zhang and
Limin Angela Liu and
David F. V. Lewis and
Dong{-}Qing Wei},
title = {Long-Range Effects of a Peripheral Mutation on the Enzymatic Activity
of Cytochrome {P450} 1A2},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1336--1346},
year = {2011},
url = {https://doi.org/10.1021/ci200112b},
doi = {10.1021/CI200112B},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangLLW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhaoGWGLX11,
author = {Wenxia Zhao and
Qiong Gu and
Ling Wang and
Hu Ge and
Jiabo Li and
Jun Xu},
title = {Three-Dimensional Pharmacophore Modeling of Liver-X Receptor Agonists},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {9},
pages = {2147--2155},
year = {2011},
url = {https://doi.org/10.1021/ci100511v},
doi = {10.1021/CI100511V},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhaoGWGLX11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhengM11,
author = {Zheng Zheng and
Kenneth M. Merz Jr.},
title = {Ligand Identification Scoring Algorithm {(LISA)}},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {6},
pages = {1296--1306},
year = {2011},
url = {https://doi.org/10.1021/ci2000665},
doi = {10.1021/CI2000665},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhengM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhengXLLLSLZLJ11,
author = {Mingyue Zheng and
Bing Xiong and
Cheng Luo and
Shanshan Li and
Xian Liu and
Qiancheng Shen and
Jing Li and
Weiliang Zhu and
Xiaomin Luo and
Hualiang Jiang},
title = {Knowledge-Based Scoring Functions in Drug Design: 3. {A} Two-Dimensional
Knowledge-Based Hydrogen-Bonding Potential for the Prediction of Protein-Ligand
Interactions},
journal = {J. Chem. Inf. Model.},
volume = {51},
number = {11},
pages = {2994--3004},
year = {2011},
url = {https://doi.org/10.1021/ci2003939},
doi = {10.1021/CI2003939},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhengXLLLSLZLJ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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