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@article{DBLP:journals/jcisd/0001Z16,
author = {Ashutosh Kumar and
Kam Y. J. Zhang},
title = {Application of Shape Similarity in Pose Selection and Virtual Screening
in CSARdock2014 Exercise},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {965--973},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00279},
doi = {10.1021/ACS.JCIM.5B00279},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/0001Z16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AalizadehTBG16,
author = {Reza Aalizadeh and
Nikos S. Thomaidis and
Anna A. Bletsou and
Pablo Gago{-}Ferrero},
title = {Quantitative Structure-Retention Relationship Models To Support Nontarget
High-Resolution Mass Spectrometric Screening of Emerging Contaminants
in Environmental Samples},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {7},
pages = {1384--1398},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00752},
doi = {10.1021/ACS.JCIM.5B00752},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AalizadehTBG16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AiYTCL16,
author = {Yuanbao Ai and
Lingling Yu and
Xiao Tan and
Xiaoying Chai and
Sen Liu},
title = {Discovery of Covalent Ligands via Noncovalent Docking by Dissecting
Covalent Docking Based on a "Steric-Clashes Alleviating Receptor (SCAR)"
Strategy},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {8},
pages = {1563--1575},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00334},
doi = {10.1021/ACS.JCIM.6B00334},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AiYTCL16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AlvesIFCROD16,
author = {Cassio Alves and
Federico Iacovelli and
Mattia Falconi and
Francesca Cardamone and
Blasco Morozzo della Rocca and
Cristiano L. P. de Oliveira and
Alessandro Desideri},
title = {A Simple and Fast Semiautomatic Procedure for the Atomistic Modeling
of Complex {DNA} Polyhedra},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {5},
pages = {941--949},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00586},
doi = {10.1021/ACS.JCIM.5B00586},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AlvesIFCROD16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AmaranteW16,
author = {Tauanne D. Amarante and
Gerald Weber},
title = {Evaluating Hydrogen Bonds and Base Stacking of Single, Tandem and
Terminal {GU} Mismatches in {RNA} with a Mesoscopic Model},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {101--109},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00571},
doi = {10.1021/ACS.JCIM.5B00571},
timestamp = {Fri, 27 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AmaranteW16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AnDAW16,
author = {Yi An and
Analise C. Doney and
Rodrigo B. Andrade and
Steven E. Wheeler},
title = {Stacking Interactions between 9-Methyladenine and Heterocycles Commonly
Found in Pharmaceuticals},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {5},
pages = {906--914},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00651},
doi = {10.1021/ACS.JCIM.5B00651},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AnDAW16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AnighoroB16,
author = {Andrew Anighoro and
J{\"{u}}rgen Bajorath},
title = {Three-Dimensional Similarity in Molecular Docking: Prioritizing Ligand
Poses on the Basis of Experimental Binding Modes},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {3},
pages = {580--587},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00745},
doi = {10.1021/ACS.JCIM.5B00745},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AnighoroB16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AnstoterCP16,
author = {Cate Anst{\"{o}}ter and
Beth A. Caine and
Paul L. A. Popelier},
title = {The AIBLHiCoS Method: Predicting Aqueous p\emph{K}\({}_{\mbox{a}}\)
Values from Gas-Phase Equilibrium Bond Lengths},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {3},
pages = {471--483},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00580},
doi = {10.1021/ACS.JCIM.5B00580},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AnstoterCP16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ArakiKSNHO16,
author = {Mitsugu Araki and
Narutoshi Kamiya and
Miwa Sato and
Masahiko Nakatsui and
Takatsugu Hirokawa and
Yasushi Okuno},
title = {The Effect of Conformational Flexibility on Binding Free Energy Estimation
between Kinases and Their Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2445--2456},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00398},
doi = {10.1021/ACS.JCIM.6B00398},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ArakiKSNHO16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AroraCWCNS16,
author = {Bhumika Arora and
Thomas Coudrat and
Denise Wootten and
Arthur Christopoulos and
Santosh B. Noronha and
Patrick M. Sexton},
title = {Prediction of Loops in {G} Protein-Coupled Receptor Homology Models:
Effect of Imprecise Surroundings and Constraints},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {4},
pages = {671--686},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00554},
doi = {10.1021/ACS.JCIM.5B00554},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AroraCWCNS16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BackmanG16,
author = {Tyler W. H. Backman and
Thomas Girke},
title = {bioassayR: Cross-Target Analysis of Small Molecule Bioactivity},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {7},
pages = {1237--1242},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00109},
doi = {10.1021/ACS.JCIM.6B00109},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BackmanG16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BajuszFK16,
author = {D{\'{a}}vid Bajusz and
Gy{\"{o}}rgy G. Ferenczy and
Gy{\"{o}}rgy M. Keser{\"{u}}},
title = {Discovery of Subtype Selective Janus Kinase {(JAK)} Inhibitors by
Structure-Based Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {234--247},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00634},
doi = {10.1021/ACS.JCIM.5B00634},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BajuszFK16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BallanteM16,
author = {Flavio Ballante and
Garland R. Marshall},
title = {An Automated Strategy for Binding-Pose Selection and Docking Assessment
in Structure-Based Drug Design},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {54--72},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00603},
doi = {10.1021/ACS.JCIM.5B00603},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BallanteM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BarmanSSGH16,
author = {Arghya Barman and
Crystal Smitherman and
Michael Souffrant and
Giovanni Gadda and
Donald Hamelberg},
title = {Conserved Hydration Sites in Pin1 Reveal a Distinctive Water Recognition
Motif in Proteins},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {139--147},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00560},
doi = {10.1021/ACS.JCIM.5B00560},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BarmanSSGH16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BarthSLKMAH16,
author = {Andreas Barth and
Thomas Stengel and
Edwin Litterst and
Hans Kraut and
Henry Matuszczyk and
Franz Ailer and
Steve Hajkowski},
title = {A Novel Concept for the Search and Retrieval of the Derwent Markush
Resource Database},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {5},
pages = {821--829},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00082},
doi = {10.1021/ACS.JCIM.6B00082},
timestamp = {Mon, 08 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BarthSLKMAH16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BartuziKM16,
author = {Damian Bartuzi and
Agnieszka A. Kaczor and
Dariusz Matosiuk},
title = {Interplay between Two Allosteric Sites and Their Influence on Agonist
Binding in Human {\(\mu\)} Opioid Receptor},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {3},
pages = {563--570},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00705},
doi = {10.1021/ACS.JCIM.5B00705},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BartuziKM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BasuSANDG16,
author = {Arijit Basu and
Yang{-}Sung Sohn and
Mohamed Alyan and
Rachel Nechushtai and
Abraham J. Domb and
Amiram Goldblum},
title = {Discovering Novel and Diverse Iron-Chelators in Silico},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2476--2485},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00450},
doi = {10.1021/ACS.JCIM.6B00450},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BasuSANDG16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaumgartnerC16,
author = {Matthew P. Baumgartner and
Carlos J. Camacho},
title = {Choosing the Optimal Rigid Receptor for Docking and Scoring in the
{CSAR} 2013/2014 Experiment},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1004--1012},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00338},
doi = {10.1021/ACS.JCIM.5B00338},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BaumgartnerC16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BelewFGOO16,
author = {Richard K. Belew and
Stefano Forli and
David S. Goodsell and
T. J. O'Donnell and
Arthur J. Olson},
title = {Fragment-Based Analysis of Ligand Dockings Improves Classification
of Actives},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {8},
pages = {1597--1607},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00248},
doi = {10.1021/ACS.JCIM.6B00248},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BelewFGOO16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BetzWKK16,
author = {Michael Betz and
Tobias Wulsdorf and
Stefan G. Krimmer and
Gerhard Klebe},
title = {Impact of Surface Water Layers on Protein-Ligand Binding: How Well
Are Experimental Data Reproduced by Molecular Dynamics Simulations
in a Thermolysin Test Case?},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {223--233},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00621},
doi = {10.1021/ACS.JCIM.5B00621},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BetzWKK16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BietzR16,
author = {Stefan Bietz and
Matthias Rarey},
title = {{SIENA:} Efficient Compilation of Selective Protein Binding Site Ensembles},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {248--259},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00588},
doi = {10.1021/ACS.JCIM.5B00588},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BietzR16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BillodSBE16,
author = {Jean{-}Marc Billod and
Patricia Saenz{-}M{\'{e}}ndez and
Anders Blomberg and
Leif A. Eriksson},
title = {Structures, Properties, and Dynamics of Intermediates in eEF2-Diphthamide
Biosynthesis},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1776--1786},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00223},
doi = {10.1021/ACS.JCIM.6B00223},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BillodSBE16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BoliaO16,
author = {Ashini Bolia and
S. Banu Ozkan},
title = {Adaptive BP-Dock: An Induced Fit Docking Approach for Full Receptor
Flexibility},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {4},
pages = {734--746},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00587},
doi = {10.1021/ACS.JCIM.5B00587},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BoliaO16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BoraACRA16,
author = {Alina Bora and
Sorin I. Avram and
Ionel Ciucanu and
Marius Raica and
Stefana Avram},
title = {Predictive Models for Fast and Effective Profiling of Kinase Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {5},
pages = {895--905},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00646},
doi = {10.1021/ACS.JCIM.5B00646},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BoraACRA16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Bottcher16,
author = {Thomas B{\"{o}}ttcher},
title = {An Additive Definition of Molecular Complexity},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {3},
pages = {462--470},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00723},
doi = {10.1021/ACS.JCIM.5B00723},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Bottcher16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Bouvier16,
author = {Benjamin Bouvier},
title = {Optimizing the Multivalent Binding of the Bacterial Lectin LecA by
Glycopeptide Dendrimers for Therapeutic Purposes},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1193--1204},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00146},
doi = {10.1021/ACS.JCIM.6B00146},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Bouvier16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CappelHLBQBS16,
author = {Daniel Cappel and
Michelle Lynn Hall and
Eelke B. Lenselink and
Thijs Beuming and
Jun Qi and
James Bradner and
Woody Sherman},
title = {Relative Binding Free Energy Calculations Applied to Protein Homology
Models},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2388--2400},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00362},
doi = {10.1021/ACS.JCIM.6B00362},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CappelHLBQBS16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Carlson16,
author = {Heather A. Carlson},
title = {Lessons Learned over Four Benchmark Exercises from the Community Structure-Activity
Resource},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {951--954},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00182},
doi = {10.1021/ACS.JCIM.6B00182},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Carlson16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CarlsonSDSACSKE16,
author = {Heather A. Carlson and
Richard D. Smith and
Kelly L. Damm{-}Ganamet and
Jeanne A. Stuckey and
Aqeel Ahmed and
Maire A. Convery and
Donald O. Somers and
Michael Kranz and
Patricia A. Elkins and
Guanglei Cui and
Catherine E. Peishoff and
Millard H. Lambert and
James B. Dunbar Jr.},
title = {{CSAR} 2014: {A} Benchmark Exercise Using Unpublished Data from Pharma},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1063--1077},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00523},
doi = {10.1021/ACS.JCIM.5B00523},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CarlsonSDSACSKE16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CechovaBK16,
author = {Petra Cechov{\'{a}} and
Karel Berka and
Martin Kubala},
title = {Ion Pathways in the Na\({}^{\mbox{+}}\)/K\({}^{\mbox{+}}\)-ATPase},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2434--2444},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00353},
doi = {10.1021/ACS.JCIM.6B00353},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CechovaBK16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChandramouliC16,
author = {Balasubramanian Chandramouli and
Giovanni Chillemi},
title = {Conformational Dynamics of Lysine Methyltransferase Smyd2. Insights
into the Different Substrate Crevice Characteristics of Smyd2 and
Smyd3},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2467--2475},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00652},
doi = {10.1021/ACS.JCIM.6B00652},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChandramouliC16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Chatzieleftheriou16,
author = {Stavros Chatzieleftheriou and
Matthew R. Adendorff and
Nikos D. Lagaros},
title = {Generalized Potential Energy Finite Elements for Modeling Molecular
Nanostructures},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {1963--1978},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00356},
doi = {10.1021/ACS.JCIM.6B00356},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Chatzieleftheriou16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenLCHLLLZMZLZ16,
author = {Shijie Chen and
Linjuan Li and
Yantao Chen and
Junchi Hu and
Jingqiu Liu and
Yu{-}Chih Liu and
Rongfeng Liu and
Yuanyuan Zhang and
Fanwang Meng and
Kongkai Zhu and
Junyan Lu and
Mingyue Zheng and
Kaixian Chen and
Jin Zhang and
Hualiang Jiang and
Zhiyi Yao and
Cheng Luo},
title = {Identification of Novel Disruptor of Telomeric Silencing 1-like {(DOT1L)}
Inhibitors through Structure-Based Virtual Screening and Biological
Assays},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {3},
pages = {527--534},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00738},
doi = {10.1021/ACS.JCIM.5B00738},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChenLCHLLLZMZLZ16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenTAMWM16,
author = {Yu{-}Chen Chen and
Robert Tolbert and
Alex M. Aronov and
Georgia B. McGaughey and
W. Patrick Walters and
Lidio Meireles},
title = {Prediction of Protein Pairs Sharing Common Active Ligands Using Protein
Sequence, Structure, and Ligand Similarity},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1734--1745},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00118},
doi = {10.1021/ACS.JCIM.6B00118},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChenTAMWM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChiuX16,
author = {See Hong Chiu and
Lei Xie},
title = {Toward High-Throughput Predictive Modeling of Protein Binding/Unbinding
Kinetics},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1164--1174},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00632},
doi = {10.1021/ACS.JCIM.5B00632},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChiuX16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChoiCPKJ16,
author = {Joonhyeok Choi and
Kwang{-}Eun Choi and
Sung Jean Park and
Sun Yeou Kim and
Jun{-}Goo Jee},
title = {Ensemble-Based Virtual Screening Led to the Discovery of New Classes
of Potent Tyrosinase Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {2},
pages = {354--367},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00484},
doi = {10.1021/ACS.JCIM.5B00484},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChoiCPKJ16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChowdhurySL16,
author = {Saikat Dutta Chowdhury and
Aditya K. Sarkar and
Ansuman Lahiri},
title = {Effect of Inactivating Mutations on Peptide Conformational Ensembles:
The Plant Polypeptide Hormone Systemin},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {7},
pages = {1267--1281},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00666},
doi = {10.1021/ACS.JCIM.5B00666},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChowdhurySL16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Christmann-Franck16,
author = {Serge Christmann{-}Franck and
Gerard J. P. van Westen and
George Papadatos and
Fanny Beltran Escudie and
Alexander Roberts and
John P. Overington and
Daniel Domine},
title = {Unprecedently Large-Scale Kinase Inhibitor Set Enabling the Accurate
Prediction of Compound-Kinase Activities: {A} Way toward Selective
Promiscuity by Design?},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1654--1675},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00122},
doi = {10.1021/ACS.JCIM.6B00122},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Christmann-Franck16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CiordiaPDTT16,
author = {Myriam Ciordia and
Laura P{\'{e}}rez{-}Benito and
Francisca Delgado and
Andr{\'{e}}s A. Trabanco and
Gary Tresadern},
title = {Application of Free Energy Perturbation for the Design of {BACE1}
Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1856--1871},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00220},
doi = {10.1021/ACS.JCIM.6B00220},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CiordiaPDTT16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ClarkDE16,
author = {Alex M. Clark and
Krishna Dole and
Sean Ekins},
title = {Open Source Bayesian Models. 3. Composite Models for Prediction of
Binned Responses},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {2},
pages = {275--285},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00555},
doi = {10.1021/ACS.JCIM.5B00555},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ClarkDE16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ColeGKMS16,
author = {Jason C. Cole and
Colin R. Groom and
Oliver Korb and
Patrick McCabe and
Gregory P. Shields},
title = {Knowledge-Based Optimization of Molecular Geometries Using Crystal
Structures},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {4},
pages = {652--661},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00712},
doi = {10.1021/ACS.JCIM.5B00712},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ColeGKMS16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Colmenarejo16,
author = {Gonzalo Colmenarejo},
title = {Compound Prioritization in Single-Concentration Screening Data Using
Ligand Efficiency Indexes},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1705--1713},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00299},
doi = {10.1021/ACS.JCIM.6B00299},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Colmenarejo16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Cortes-Ciriano16,
author = {Isidro Cortes{-}Ciriano},
title = {Benchmarking the Predictive Power of Ligand Efficiency Indices in
{QSAR}},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {8},
pages = {1576--1587},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00136},
doi = {10.1021/ACS.JCIM.6B00136},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Cortes-Ciriano16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CuzzolinSDSSCM16,
author = {Alberto Cuzzolin and
Mattia Sturlese and
Giuseppe Deganutti and
Veronica Salmaso and
Davide Sabbadin and
Antonella Ciancetta and
Stefano Moro},
title = {Deciphering the Complexity of Ligand-Protein Recognition Pathways
Using Supervised Molecular Dynamics (SuMD) Simulations},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {4},
pages = {687--705},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00702},
doi = {10.1021/ACS.JCIM.5B00702},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CuzzolinSDSSCM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CzodrowskiB16,
author = {Paul Czodrowski and
Wolf{-}Guido Bolick},
title = {{OCEAN:} Optimized Cross rEActivity estimatioN},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {2013--2023},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00067},
doi = {10.1021/ACS.JCIM.6B00067},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CzodrowskiB16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DeplazesDBKM16,
author = {Evelyne Deplazes and
Josephine Davies and
Alexandre M. J. J. Bonvin and
Glenn F. King and
Alan E. Mark},
title = {Combination of Ambiguous and Unambiguous Data in the Restraint-driven
Docking of Flexible Peptides with {HADDOCK:} The Binding of the Spider
Toxin PcTx1 to the Acid Sensing Ion Channel {(ASIC)} 1a},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {127--138},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00529},
doi = {10.1021/ACS.JCIM.5B00529},
timestamp = {Fri, 27 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DeplazesDBKM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DequidtDP16,
author = {Alain Dequidt and
Julien Dev{\'{e}}my and
Ag{\'{\i}}lio A. H. P{\'{a}}dua},
title = {Thermalized Drude Oscillators with the {LAMMPS} Molecular Dynamics
Simulator},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {260--268},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00612},
doi = {10.1021/ACS.JCIM.5B00612},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DequidtDP16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DhokeEDRSB16,
author = {Gaurao V. Dhoke and
Yunus Ensari and
Mehdi D. Davari and
Anna Jo{\"{e}}lle Ruff and
Ulrich Schwaneberg and
Marco Bocola},
title = {What's My Substrate? Computational Function Assignment of \emph{Candida
parapsilosis} {ADH5} by Genome Database Search, Virtual Screening,
and {QM/MM} Calculations},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {7},
pages = {1313--1323},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00076},
doi = {10.1021/ACS.JCIM.6B00076},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DhokeEDRSB16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DillyL16,
author = {S{\'{e}}bastien Dilly and
Jean{-}Fran{\c{c}}ois Li{\'{e}}geois},
title = {Structural Insights into 5-HT\({}_{\mbox{1A}}\)/D\({}_{\mbox{4}}\)
Selectivity of {WAY-100635} Analogues: Molecular Modeling, Synthesis,
and in Vitro Binding},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {7},
pages = {1324--1331},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00753},
doi = {10.1021/ACS.JCIM.5B00753},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DillyL16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DolgikhWDSMJR16,
author = {Elena Dolgikh and
Ian A. Watson and
Prashant V. Desai and
Geri A. Sawada and
Stuart Morton and
Timothy M. Jones and
Thomas J. Raub},
title = {{QSAR} Model of Unbound Brain-to-Plasma Partition Coefficient, \emph{K}\({}_{\mbox{p,
uu, brain}}\): Incorporating P-glycoprotein Efflux as a Variable},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {11},
pages = {2225--2233},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00229},
doi = {10.1021/ACS.JCIM.6B00229},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DolgikhWDSMJR16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DragnevaRF16,
author = {Nadiya Dragneva and
Oleg Rubel and
Wely B. Floriano},
title = {Molecular Dynamics of Fibrinogen Adsorption onto Graphene, but Not
onto Poly(ethylene glycol) Surface, Increases Exposure of Recognition
Sites That Trigger Immune Response},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {4},
pages = {706--720},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00703},
doi = {10.1021/ACS.JCIM.5B00703},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DragnevaRF16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Duclert-Savatier16,
author = {Nathalie Duclert{-}Savatier and
Guillaume Bouvier and
Michael Nilges and
Th{\'{e}}r{\`{e}}se E. Malliavin},
title = {Building Graphs To Describe Dynamics, Kinetics, and Energetics in
the d-ALa: d-Lac Ligase VanA},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1762--1775},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00211},
doi = {10.1021/ACS.JCIM.6B00211},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Duclert-Savatier16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EkinsPCRF16,
author = {Sean Ekins and
Alexander L. Perryman and
Alex M. Clark and
Robert C. Reynolds and
Joel S. Freundlich},
title = {Machine Learning Model Analysis and Data Visualization with Small
Molecules Tested in a Mouse Model of \emph{Mycobacterium tuberculosis}
Infection {(2014-2015)}},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {7},
pages = {1332--1343},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00004},
doi = {10.1021/ACS.JCIM.6B00004},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/EkinsPCRF16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Empereur-motZM16,
author = {Charly Empereur{-}mot and
Jean{-}Fran{\c{c}}ois Zagury and
Matthieu Mont{\`{e}}s},
title = {Screening Explorer-An Interactive Tool for the Analysis of Screening
Results},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2281--2286},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00283},
doi = {10.1021/ACS.JCIM.6B00283},
timestamp = {Thu, 12 Nov 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Empereur-motZM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ErvikMM16,
author = {{\AA}smund Ervik and
Andr{\'{e}}s Mej{\'{\i}}a and
Erich A. M{\"{u}}ller},
title = {Bottled {SAFT:} {A} Web App Providing SAFT-{\(\gamma\)} Mie Force
Field Parameters for Thousands of Molecular Fluids},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1609--1614},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00149},
doi = {10.1021/ACS.JCIM.6B00149},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ErvikMM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Feig16,
author = {Michael Feig},
title = {Local Protein Structure Refinement via Molecular Dynamics Simulations
with locPREFMD},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {7},
pages = {1304--1312},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00222},
doi = {10.1021/ACS.JCIM.6B00222},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Feig16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FourchesMT16,
author = {Denis Fourches and
Eugene N. Muratov and
Alexander Tropsha},
title = {Trust, but Verify {II:} {A} Practical Guide to Chemogenomics Data
Curation},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {7},
pages = {1243--1252},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00129},
doi = {10.1021/ACS.JCIM.6B00129},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FourchesMT16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FraaijeMBG16,
author = {Johannes G. E. M. Fraaije and
Jan van Male and
Paul Becherer and
Rub{\`{e}}n Serral Graci{\`{a}}},
title = {Coarse-Grained Models for Automated Fragmentation and Parametrization
of Molecular Databases},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2361--2377},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00003},
doi = {10.1021/ACS.JCIM.6B00003},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FraaijeMBG16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Fraczek16,
author = {Tomasz Fraczek},
title = {Simulation-Based Algorithm for Two-Dimensional Chemical Structure
Diagram Generation of Complex Molecules and Ligand-Protein Interactions},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2320--2335},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00391},
doi = {10.1021/ACS.JCIM.6B00391},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Fraczek16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Frank16,
author = {Aaron T. Frank},
title = {Can \emph{Holo} {NMR} Chemical Shifts be \emph{Directly} Used to Resolve
RNA-Ligand Poses?},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {2},
pages = {368--376},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00593},
doi = {10.1021/ACS.JCIM.5B00593},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Frank16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FuZLWZJG16,
author = {Xuegang Fu and
Gang Zhang and
Ran Liu and
Jing Wei and
Daisy Zhang{-}Negrerie and
Xiaodong Jian and
Qingzhi Gao},
title = {Mechanistic Study of Human Glucose Transport Mediated by {GLUT1}},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {3},
pages = {517--526},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00597},
doi = {10.1021/ACS.JCIM.5B00597},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FuZLWZJG16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FujitaW16,
author = {Toshio Fujita and
David A. Winkler},
title = {Understanding the Roles of the "Two QSARs"},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {2},
pages = {269--274},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00229},
doi = {10.1021/ACS.JCIM.5B00229},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FujitaW16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GaiebLM16,
author = {Zied Gaieb and
David D. Lo and
Dimitrios Morikis},
title = {Molecular Mechanism of Biased Ligand Conformational Changes in {CC}
Chemokine Receptor 7},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1808--1822},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00367},
doi = {10.1021/ACS.JCIM.6B00367},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GaiebLM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GalanoPCMMRIRLH16,
author = {Annia Galano and
Adriana P{\'{e}}rez{-}Gonz{\'{a}}lez and
Romina Casta{\~{n}}eda{-}Arriaga and
Leonardo Mu{\~{n}}oz{-}Rugeles and
Gabriela Mendoza{-}Sarmiento and
Antonio Romero{-}Silva and
Agustin Ibarra{-}Escutia and
Aida Mariana Rebollar{-}Zepeda and
Jorge Rafael Le{\'{o}}n{-}Carmona and
Manuel Alejandro Hern{\'{a}}ndez{-}Olivares and
Juan Ra{\'{u}}l Alvarez{-}Idaboy},
title = {Empirically Fitted Parameters for Calculating p\emph{K}\({}_{\mbox{a}}\)
Values with Small Deviations from Experiments Using a Simple Computational
Strategy},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1714--1724},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00310},
doi = {10.1021/ACS.JCIM.6B00310},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GalanoPCMMRIRLH16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GinsburgBASRR16,
author = {Avi Ginsburg and
Tal Ben{-}Nun and
Roi Asor and
Asaf Shemesh and
Israel Ringel and
Uri Raviv},
title = {Reciprocal Grids: {A} Hierarchical Algorithm for Computing Solution
X-ray Scattering Curves from Supramolecular Complexes at High Resolution},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {8},
pages = {1518--1527},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00159},
doi = {10.1021/ACS.JCIM.6B00159},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GinsburgBASRR16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GramaticaS16,
author = {Paola Gramatica and
Alessandro Sangion},
title = {A Historical Excursus on the Statistical Validation Parameters for
{QSAR} Models: {A} Clarification Concerning Metrics and Terminology},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1127--1131},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00088},
doi = {10.1021/ACS.JCIM.6B00088},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GramaticaS16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GratonQMP16,
author = {J{\'{e}}r{\^{o}}me Graton and
Jean{-}Yves Le Questel and
Peter Maxwell and
Paul L. A. Popelier},
title = {Hydrogen-Bond Accepting Properties of New Heteroaromatic Ring Chemical
Motifs: {A} Theoretical Study},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {2},
pages = {322--334},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00574},
doi = {10.1021/ACS.JCIM.5B00574},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GratonQMP16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GrebnerIUEHT16,
author = {Christoph Grebner and
Jessica Iegre and
Johan Ulander and
Karl Edman and
Anders Hogner and
Christian Tyrchan},
title = {Binding Mode and Induced Fit Predictions for Prospective Computational
Drug Design},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {4},
pages = {774--787},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00744},
doi = {10.1021/ACS.JCIM.5B00744},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GrebnerIUEHT16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GrudininPNC16,
author = {Sergei Grudinin and
Petr Popov and
{\'{E}}milie Neveu and
Georgy Cheremovskiy},
title = {Predicting Binding Poses and Affinities in the {CSAR} 2013-2014 Docking
Exercises Using the Knowledge-Based Convex-PL Potential},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1053--1062},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00339},
doi = {10.1021/ACS.JCIM.5B00339},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GrudininPNC16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuaschYPKBN16,
author = {Laura Guasch and
Waruna Yapamudiyansel and
Megan L. Peach and
James A. Kelley and
Joseph J. Barchi and
Marc C. Nicklaus},
title = {Experimental and Chemoinformatics Study of Tautomerism in a Database
of Commercially Available Screening Samples},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {11},
pages = {2149--2161},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00338},
doi = {10.1021/ACS.JCIM.6B00338},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GuaschYPKBN16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GubaMRH16,
author = {Wolfgang Guba and
Agnes Meyder and
Matthias Rarey and
J{\'{e}}r{\^{o}}me Hert},
title = {Torsion Library Reloaded: {A} New Version of Expert-Derived {SMARTS}
Rules for Assessing Conformations of Small Molecules},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {1--5},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00522},
doi = {10.1021/ACS.JCIM.5B00522},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GubaMRH16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GunioFPFW16,
author = {Drew Gunio and
John Froehlig and
Katerina Pappas and
Uneeke Ferguson and
Herschel Wade},
title = {Solution-Binding and Molecular Docking Approaches Combine to Provide
an Expanded View of Multidrug Recognition in the {MDR} Gene Regulator
BmrR},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {2},
pages = {377--389},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00704},
doi = {10.1021/ACS.JCIM.5B00704},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GunioFPFW16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuoTCX16,
author = {Zuojun Guo and
Atli Thorarensen and
Jianwei Che and
Li Xing},
title = {Target the More Druggable Protein States in a Highly Dynamic Protein-Protein
Interaction System},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {35--45},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00503},
doi = {10.1021/ACS.JCIM.5B00503},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GuoTCX16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HaenseleSRBWC16,
author = {Elke Haensele and
Noureldin Saleh and
Christopher M. Read and
Lee Banting and
David C. Whitley and
Timothy Clark},
title = {Can Simulations and Modeling Decipher {NMR} Data for Conformational
Equilibria? Arginine-Vasopressin},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1798--1807},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00344},
doi = {10.1021/ACS.JCIM.6B00344},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HaenseleSRBWC16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HallCS16,
author = {Michelle Lynn Hall and
David Calkins and
Woody Sherman},
title = {Automated Protocol for Large-Scale Modeling of Gene Expression Data},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {11},
pages = {2216--2224},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00260},
doi = {10.1021/ACS.JCIM.6B00260},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HallCS16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HanZZWHGCCLFRW16,
author = {Xinya Han and
Xiuyun Zhu and
Shuaihua Zhu and
Lin Wei and
Zongqin Hong and
Li Guo and
Haifeng Chen and
Bo Chi and
Yan Liu and
Lingling Feng and
Yanliang Ren and
Jian Wan},
title = {A Rational Design, Synthesis, Biological Evaluation and Structure-Activity
Relationship Study of Novel Inhibitors against Cyanobacterial Fructose-1,
6-bisphosphate Aldolase},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {73--81},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00618},
doi = {10.1021/ACS.JCIM.5B00618},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HanZZWHGCCLFRW16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HauserW16,
author = {Alexander Sebastian Hauser and
Bj{\"{o}}rn Windsh{\"{u}}gel},
title = {{LEADS-PEP:} {A} Benchmark Data Set for Assessment of Peptide Docking
Performance},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {188--200},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00234},
doi = {10.1021/ACS.JCIM.5B00234},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HauserW16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HedinHM16,
author = {Florent H{\'{e}}din and
Krystel El Hage and
Markus Meuwly},
title = {A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase
Simulations},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {8},
pages = {1479--1489},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00280},
doi = {10.1021/ACS.JCIM.6B00280},
timestamp = {Fri, 27 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HedinHM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HeidariRGGC16,
author = {Zahra Heidari and
Daniel R. Roe and
Rodrigo Galindo{-}Murillo and
Jahan B. Ghasemi and
Thomas E. Cheatham III},
title = {Using Wavelet Analysis To Assist in Identification of Significant
Events in Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {7},
pages = {1282--1291},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00727},
doi = {10.1021/ACS.JCIM.5B00727},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HeidariRGGC16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HeifetzCGACFBB16,
author = {Alexander Heifetz and
Ewa I. Chudyk and
Laura Gleave and
Matteo Aldeghi and
Vadim Cherezov and
Dmitri G. Fedorov and
Philip C. Biggin and
Michael J. Bodkin},
title = {The Fragment Molecular Orbital Method Reveals New Insight into the
Chemical Nature of GPCR-Ligand Interactions},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {159--172},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00644},
doi = {10.1021/ACS.JCIM.5B00644},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HeifetzCGACFBB16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HelalMGGW16,
author = {Kazi Yasin Helal and
Mateusz Maciejewski and
Elisabet Gregori{-}Puigjan{\'{e}} and
Meir Glick and
Anne Mai Wassermann},
title = {Public Domain {HTS} Fingerprints: Design and Evaluation of Compound
Bioactivity Profiles from PubChem's Bioassay Repository},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {2},
pages = {390--398},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00498},
doi = {10.1021/ACS.JCIM.5B00498},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HelalMGGW16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HoguesSP16,
author = {Herv{\'{e}} Hogues and
Traian Sulea and
Enrico O. Purisima},
title = {Evaluation of the Wilma-SIE Virtual Screening Method in Community
Structure-Activity Resource 2013 and 2014 Blind Challenges},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {955--964},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00278},
doi = {10.1021/ACS.JCIM.5B00278},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HoguesSP16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HomeyerIKGZKG16,
author = {Nadine Homeyer and
Harris Ioannidis and
Felix Kolarov and
G{\"{u}}nter Gauglitz and
Christos Zikos and
Antonios Kolocouris and
Holger Gohlke},
title = {Interpreting Thermodynamic Profiles of Aminoadamantane Compounds Inhibiting
the {M2} Proton Channel of Influenza {A} by Free Energy Calculations},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {110--126},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00467},
doi = {10.1021/ACS.JCIM.5B00467},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HomeyerIKGZKG16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HorvathMVKLB16,
author = {Dragos Horvath and
Gilles Marcou and
Alexandre Varnek and
Shilva Kayastha and
Antonio de la Vega de Le{\'{o}}n and
J{\"{u}}rgen Bajorath},
title = {Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations,
Descriptor Recombination, Support Vector Machine Classification, and
Support Vector Regression},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1631--1640},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00359},
doi = {10.1021/ACS.JCIM.6B00359},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HorvathMVKLB16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HosseiniANGPSOG16,
author = {Ali Hosseini and
Andreu Alib{\'{e}}s and
Marc Noguera{-}Julian and
V{\'{\i}}ctor A. Gil and
Roger Paredes and
Robert Soliva and
Modesto Orozco and
Victor Guallar},
title = {Computational Prediction of {HIV-1} Resistance to Protease Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {5},
pages = {915--923},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00667},
doi = {10.1021/ACS.JCIM.5B00667},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HosseiniANGPSOG16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuFMZTAGX16,
author = {Jianping Hu and
Zhiwei Feng and
Shifan Ma and
Yu Zhang and
Qin Tong and
Mohammed Hamed Alqarni and
Xiaojun Gou and
Xiang{-}Qun Xie},
title = {Difference and Influence of Inactive and Active States of Cannabinoid
Receptor Subtype {CB2:} From Conformation to Drug Discovery},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1152--1163},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00739},
doi = {10.1021/ACS.JCIM.5B00739},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HuFMZTAGX16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuangLWP16,
author = {Sheng{-}You Huang and
Min Li and
Jianxin Wang and
Yi Pan},
title = {HybridDock: {A} Hybrid Protein-Ligand Docking Protocol Integrating
Protein- and Ligand-Based Approaches},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1078--1087},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00275},
doi = {10.1021/ACS.JCIM.5B00275},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HuangLWP16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuangW16,
author = {Zunnan Huang and
Chung F. Wong},
title = {Inexpensive Method for Selecting Receptor Structures for Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {21--34},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00299},
doi = {10.1021/ACS.JCIM.5B00299},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuangW16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IngleVNT16,
author = {Brandall L. Ingle and
Brandon C. Veber and
John W. Nichols and
Rogelio Tornero{-}Velez},
title = {Informing the Human Plasma Protein Binding of Environmental Chemicals
by Machine Learning in the Pharmaceutical Space: Applicability Domain
and Limits of Predictability},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {11},
pages = {2243--2252},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00291},
doi = {10.1021/ACS.JCIM.6B00291},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/IngleVNT16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IoannidisDTHKGF16,
author = {Harris Ioannidis and
Antonios Drakopoulos and
Christina Tzitzoglaki and
Nadine Homeyer and
Felix Kolarov and
Paraskevi Gkeka and
Kathrin Freudenberger and
Christos Liolios and
G{\"{u}}nter Gauglitz and
Zoe Cournia and
Holger Gohlke and
Antonios Kolocouris},
title = {Alchemical Free Energy Calculations and Isothermal Titration Calorimetry
Measurements of Aminoadamantanes Bound to the Closed State of Influenza
{A/M2TM}},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {5},
pages = {862--876},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00079},
doi = {10.1021/ACS.JCIM.6B00079},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/IoannidisDTHKGF16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JakowieckiF16,
author = {Jakub Jakowiecki and
Slawomir Filipek},
title = {Hydrophobic Ligand Entry and Exit Pathways of the {CB1} Cannabinoid
Receptor},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2457--2466},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00499},
doi = {10.1021/ACS.JCIM.6B00499},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/JakowieckiF16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JasialHB16,
author = {Swarit Jasial and
Ye Hu and
J{\"{u}}rgen Bajorath},
title = {Assessing the Growth of Bioactive Compounds and Scaffolds over Time:
Implications for Lead Discovery and Scaffold Hopping},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {2},
pages = {300--307},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00713},
doi = {10.1021/ACS.JCIM.5B00713},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JasialHB16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JeszenoiBHSH16,
author = {Norbert Jeszenoi and
M{\'{o}}nika B{\'{a}}lint and
Istv{\'{a}}n Horv{\'{a}}th and
David van der Spoel and
Csaba Het{\'{e}}nyi},
title = {Exploration of Interfacial Hydration Networks of Target-Ligand Complexes},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {148--158},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00638},
doi = {10.1021/ACS.JCIM.5B00638},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JeszenoiBHSH16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JiangJDC16,
author = {Chen Jiang and
Xi Jin and
Ying Dong and
Ming Chen},
title = {Kekule.js: An Open Source JavaScript Chemoinformatics Toolkit},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1132--1138},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00167},
doi = {10.1021/ACS.JCIM.6B00167},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/JiangJDC16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JiangKLZY16,
author = {Xi Jiang and
Ashutosh Kumar and
Tian Liu and
Kam Y. J. Zhang and
Qing Yang},
title = {A Novel Scaffold for Developing Specific or Broad-Spectrum Chitinase
Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2413--2420},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00615},
doi = {10.1021/ACS.JCIM.6B00615},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/JiangKLZY16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JohnsonK16,
author = {David K. Johnson and
John Karanicolas},
title = {Ultra-High-Throughput Structure-Based Virtual Screening for Small-Molecule
Inhibitors of Protein-Protein Interactions},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {2},
pages = {399--411},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00572},
doi = {10.1021/ACS.JCIM.5B00572},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JohnsonK16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KadukovaG16,
author = {Maria Kadukova and
Sergei Grudinin},
title = {Knodle: {A} Support Vector Machines-Based Automatic Perception of
Organic Molecules from 3D Coordinates},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {8},
pages = {1410--1419},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00512},
doi = {10.1021/ACS.JCIM.5B00512},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KadukovaG16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KamachiY16,
author = {Takashi Kamachi and
Kazunari Yoshizawa},
title = {Low-Mode Conformational Search Method with Semiempirical Quantum Mechanical
Calculations: Application to Enantioselective Organocatalysis},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {2},
pages = {347--353},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00671},
doi = {10.1021/ACS.JCIM.5B00671},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KamachiY16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KapaevT16,
author = {Roman R. Kapaev and
Philip V. Toukach},
title = {Simulation of 2D {NMR} Spectra of Carbohydrates Using {GODESS} Software},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1100--1104},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00083},
doi = {10.1021/ACS.JCIM.6B00083},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KapaevT16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KapoorMPMBB16,
author = {Karan Kapoor and
Nicole McGill and
Cynthia B. Peterson and
Harold V. Meyers and
Michael N. Blackburn and
J{\'{e}}r{\^{o}}me Baudry},
title = {Discovery of Novel Nonactive Site Inhibitors of the Prothrombinase
Enzyme Complex},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {3},
pages = {535--547},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00596},
doi = {10.1021/ACS.JCIM.5B00596},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KapoorMPMBB16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KaratayZHG16,
author = {Durmus U. Karatay and
Jie Zhang and
Jeffrey S. Harrison and
David S. Ginger},
title = {Classifying Force Spectroscopy of {DNA} Pulling Measurements Using
Supervised and Unsupervised Machine Learning Methods},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {4},
pages = {621--629},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00722},
doi = {10.1021/ACS.JCIM.5B00722},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KaratayZHG16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KarmakarRBPB16,
author = {Tarak Karmakar and
Sourav Roy and
Hemalatha Balaram and
Meher K. Prakash and
Sundaram Balasubramanian},
title = {Product Release Pathways in Human and \emph{Plasmodium falciparum}
Phosphoribosyltransferase},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {8},
pages = {1528--1538},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00203},
doi = {10.1021/ACS.JCIM.6B00203},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KarmakarRBPB16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KasererRSASS16,
author = {Teresa Kaserer and
Riccardo Rigo and
Philipp Schuster and
Stefano Alcaro and
Claudia Sissi and
Daniela Schuster},
title = {Optimized Virtual Screening Workflow for the Identification of Novel
G-Quadruplex Ligands},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {3},
pages = {484--500},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00658},
doi = {10.1021/ACS.JCIM.5B00658},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KasererRSASS16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KelemenKFKFLK16,
author = {{\'{A}}d{\'{a}}m A. Kelemen and
Robert Kiss and
Gy{\"{o}}rgy G. Ferenczy and
L{\'{a}}szl{\'{o}} Kov{\'{a}}cs and
Be{\'{a}}ta Flachner and
Zsolt Lorincz and
Gy{\"{o}}rgy M. Keser{\"{u}}},
title = {Structure-Based Consensus Scoring Scheme for Selecting Class {A} Aminergic
{GPCR} Fragments},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {2},
pages = {412--422},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00598},
doi = {10.1021/ACS.JCIM.5B00598},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KelemenKFKFLK16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KhanFK16,
author = {Sara Khan and
Umar Farooq and
Maria G. Kurnikova},
title = {Exploring Protein Stability by Comparative Molecular Dynamics Simulations
of Homologous Hyperthermophilic, Mesophilic, and Psychrophilic Proteins},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {11},
pages = {2129--2139},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00305},
doi = {10.1021/ACS.JCIM.6B00305},
timestamp = {Thu, 05 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KhanFK16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KieslichSKF16,
author = {Chris A. Kieslich and
James B. Smadbeck and
George A. Khoury and
Christodoulos A. Floudas},
title = {conSSert: Consensus {SVM} Model for Accurate Prediction of Ordered
Secondary Structure},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {3},
pages = {455--461},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00566},
doi = {10.1021/ACS.JCIM.5B00566},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KieslichSKF16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KingLAM16,
author = {Matthew D. King and
Thomas Long and
Timothy L. Andersen and
Owen M. McDougal},
title = {Genetic Algorithm Managed Peptide Mutant Screening: Optimizing Peptide
Ligands for Targeted Receptor Binding},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2378--2387},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00095},
doi = {10.1021/ACS.JCIM.6B00095},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KingLAM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KlimenkoMHV16,
author = {Kyrylo Klimenko and
Gilles Marcou and
Dragos Horvath and
Alexandre Varnek},
title = {Chemical Space Mapping and Structure-Activity Analysis of the ChEMBL
Antiviral Compound Set},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {8},
pages = {1438--1454},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00192},
doi = {10.1021/ACS.JCIM.6B00192},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KlimenkoMHV16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KnappD16,
author = {Bernhard Knapp and
Charlotte M. Deane},
title = {T-Cell Receptor Binding Affects the Dynamics of the Peptide/MHC-I
Complex},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {46--53},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00511},
doi = {10.1021/ACS.JCIM.5B00511},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KnappD16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KoebelCSJNS16,
author = {Mathew R. Koebel and
Aaron Cooper and
Grant Schmadeke and
Soyoung Jeon and
Mahesh Narayan and
Suman Sirimulla},
title = {S{\(\cdot\)}{\(\cdot\)}{\(\cdot\)}O and S{\(\cdot\)}{\(\cdot\)}{\(\cdot\)}N
Sulfur Bonding Interactions in Protein-Ligand Complexes: Empirical
Considerations and Scoring Function},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2298--2309},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00236},
doi = {10.1021/ACS.JCIM.6B00236},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KoebelCSJNS16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KrawczykSKDM16,
author = {Konrad Krawczyk and
Adelene Y. L. Sim and
Bernhard Knapp and
Charlotte M. Deane and
Peter Minary},
title = {Tertiary Element Interaction in {HIV-1} {TAR}},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1746--1754},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00152},
doi = {10.1021/ACS.JCIM.6B00152},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KrawczykSKDM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LangFLR16,
author = {Tobias Lang and
Florian Flachsenberg and
Ulrike von Luxburg and
Matthias Rarey},
title = {Feasibility of Active Machine Learning for Multiclass Compound Classification},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {12--20},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00332},
doi = {10.1021/ACS.JCIM.5B00332},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LangFLR16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LatekBF16,
author = {Dorota Latek and
Marek Bajda and
Slawomir Filipek},
title = {A Hybrid Approach to Structure and Function Modeling of {G} Protein-Coupled
Receptors},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {4},
pages = {630--641},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00451},
doi = {10.1021/ACS.JCIM.5B00451},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LatekBF16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LauckR16,
author = {Florian Lauck and
Matthias Rarey},
title = {FSees: Customized Enumeration of Chemical Subspaces with Limited Main
Memory Consumption},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1641--1653},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00117},
doi = {10.1021/ACS.JCIM.6B00117},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LauckR16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LeeCHLPSTRACWG16,
author = {Christopher T. Lee and
Jeffrey Comer and
Conner Herndon and
Nelson Leung and
Anna Pavlova and
Robert V. Swift and
Chris Tung and
Christopher N. Rowley and
Rommie E. Amaro and
Christophe Chipot and
Yi Wang and
James C. Gumbart},
title = {Simulation-Based Approaches for Determining Membrane Permeability
of Small Compounds},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {4},
pages = {721--733},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00022},
doi = {10.1021/ACS.JCIM.6B00022},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LeeCHLPSTRACWG16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LenselinkJVIW16,
author = {Eelke B. Lenselink and
Willem Jespers and
Herman W. T. van Vlijmen and
Adriaan P. IJzerman and
Gerard J. P. van Westen},
title = {Interacting with GPCRs: Using Interaction Fingerprints for Virtual
Screening},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {2053--2060},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00314},
doi = {10.1021/ACS.JCIM.6B00314},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LenselinkJVIW16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LeungSJ16,
author = {Siegfried S. F. Leung and
Daniel J. Sindhikara and
Matthew P. Jacobson},
title = {Simple Predictive Models of Passive Membrane Permeability Incorporating
Size-Dependent Membrane-Water Partition},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {5},
pages = {924--929},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00005},
doi = {10.1021/ACS.JCIM.6B00005},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LeungSJ16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiD16,
author = {Yan Li and
Zigang Dong},
title = {Effect of Clustering Algorithm on Establishing Markov State Model
for Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1205--1215},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00181},
doi = {10.1021/ACS.JCIM.6B00181},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiD16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiM16,
author = {Pengfei Li and
Kenneth M. Merz Jr.},
title = {MCPB.py: {A} Python Based Metal Center Parameter Builder},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {4},
pages = {599--604},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00674},
doi = {10.1021/ACS.JCIM.5B00674},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiMNWFM16,
author = {Bian Li and
Jeffrey L. Mendenhall and
Elizabeth Dong Nguyen and
Brian E. Weiner and
Axel W. Fischer and
Jens Meiler},
title = {Accurate Prediction of Contact Numbers for Multi-Spanning Helical
Membrane Proteins},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {2},
pages = {423--434},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00517},
doi = {10.1021/ACS.JCIM.5B00517},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiMNWFM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiZLSW16,
author = {Yan Li and
Zhixiong Zhao and
Zhihai Liu and
Minyi Su and
Renxiao Wang},
title = {AutoT{\&}T v.2: An Efficient and Versatile Tool for Lead Structure
Generation and Optimization},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {2},
pages = {435--453},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00691},
doi = {10.1021/ACS.JCIM.5B00691},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiZLSW16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LinCSHYL16,
author = {Yu{-}Feng Lin and
Chih{-}Wen Cheng and
Chung{-}Shiuan Shih and
Jenn{-}Kang Hwang and
Chin{-}Sheng Yu and
Chih{-}Hao Lu},
title = {{MIB:} Metal Ion-Binding Site Prediction and Docking Server},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2287--2291},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00407},
doi = {10.1021/ACS.JCIM.6B00407},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LinCSHYL16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LinMKNAV16,
author = {Arkadii I. Lin and
Timur I. Madzhidov and
Olga Klimchuk and
Ramil I. Nugmanov and
Igor S. Antipin and
Alexandre Varnek},
title = {Automatized Assessment of Protective Group Reactivity: {A} Step Toward
Big Reaction Data Analysis},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {11},
pages = {2140--2148},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00319},
doi = {10.1021/ACS.JCIM.6B00319},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LinMKNAV16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuLZZHZ16,
author = {Xiao Liu and
Jinfeng Liu and
Tong Zhu and
Lujia Zhang and
Xiao He and
John Z. H. Zhang},
title = {PBSA{\_}E: {A} PBSA-Based Free Energy Estimator for Protein-Ligand
Binding Affinity},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {5},
pages = {854--861},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00001},
doi = {10.1021/ACS.JCIM.6B00001},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuLZZHZ16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuPSTLM16,
author = {Zhaomin Liu and
Joshua Pottel and
Moeed Shahamat and
Anna Tomberg and
Paul Labute and
Nicolas Moitessier},
title = {Elucidating Hyperconjugation from Electronegativity to Predict Drug
Conformational Energy in a High Throughput Manner},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {4},
pages = {788--801},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00012},
doi = {10.1021/ACS.JCIM.6B00012},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiuPSTLM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuTWWZZ16,
author = {Lei Liu and
Maria Tsompana and
Yong Wang and
Dingfeng Wu and
Lixin Zhu and
Ruixin Zhu},
title = {Connection Map for Compounds {(CMC):} {A} Server for Combinatorial
Drug Toxicity and Efficacy Analysis},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1615--1621},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00397},
doi = {10.1021/ACS.JCIM.6B00397},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuTWWZZ16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LombardoJ16,
author = {Franco Lombardo and
Yankang Jing},
title = {In Silico Prediction of Volume of Distribution in Humans. Extensive
Data Set and the Exploration of Linear and Nonlinear Methods Coupled
with Molecular Interaction Fields Descriptors},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {2042--2052},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00044},
doi = {10.1021/ACS.JCIM.6B00044},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LombardoJ16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaML16,
author = {Xiaomin Ma and
Hu Meng and
Luhua Lai},
title = {Motions of Allosteric and Orthosteric Ligand-Binding Sites in Proteins
are Highly Correlated},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1725--1733},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00039},
doi = {10.1021/ACS.JCIM.6B00039},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MaML16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaffucciC16,
author = {Irene Maffucci and
Alessandro Contini},
title = {Improved Computation of Protein-Protein Relative Binding Energies
with the Nwat-MMGBSA Method},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1692--1704},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00196},
doi = {10.1021/ACS.JCIM.6B00196},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MaffucciC16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MarcouHV16,
author = {Gilles Marcou and
Dragos Horvath and
Alexandre Varnek},
title = {Kernel Target Alignment Parameter: {A} New Modelability Measure for
Regression Tasks},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {6--11},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00539},
doi = {10.1021/ACS.JCIM.5B00539},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MarcouHV16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MargreitterO16,
author = {Christian Margreitter and
Chris Oostenbrink},
title = {Optimization of Protein Backbone Dihedral Angles by Means of Hamiltonian
Reweighting},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1823--1834},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00399},
doi = {10.1021/ACS.JCIM.6B00399},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MargreitterO16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MartinyMSI16,
author = {Virginie Y. Martiny and
Fran{\c{c}}ois Martz and
Edithe Selwa and
Bogdan I. Iorga},
title = {Blind Pose Prediction, Scoring, and Affinity Ranking of the {CSAR}
2014 Dataset},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {996--1003},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00337},
doi = {10.1021/ACS.JCIM.5B00337},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MartinyMSI16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MasekBDDFNRS16,
author = {Brian B. Masek and
David S. Baker and
Roman J. Dorfman and
Karen DuBrucq and
Victoria C. Francis and
Stephan Nagy and
Bree L. Richey and
Farhad Soltanshahi},
title = {Multistep Reaction Based De Novo Drug Design: Generating Synthetically
Feasible Design Ideas},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {4},
pages = {605--620},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00697},
doi = {10.1021/ACS.JCIM.5B00697},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MasekBDDFNRS16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MazzoneGAR16,
author = {Gloria Mazzone and
Annia Galano and
Juan Ra{\'{u}}l Alvarez{-}Idaboy and
Nino Russo},
title = {Coumarin-Chalcone Hybrids as Peroxyl Radical Scavengers: Kinetics
and Mechanisms},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {4},
pages = {662--670},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00006},
doi = {10.1021/ACS.JCIM.6B00006},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MazzoneGAR16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/McDonaghPMM16,
author = {James L. McDonagh and
David S. Palmer and
Tanja Van Mourik and
John B. O. Mitchell},
title = {Are the Sublimation Thermodynamics of Organic Molecules Predictable?},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {11},
pages = {2162--2179},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00033},
doi = {10.1021/ACS.JCIM.6B00033},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/McDonaghPMM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MehraRGCKWKN16,
author = {Rukmankesh Mehra and
Vikrant Singh Rajput and
Monika Gupta and
Reena Chib and
Amit Kumar and
Priya Wazir and
Inshad Ali Khan and
Amit Nargotra},
title = {Benzothiazole Derivative as a Novel \emph{Mycobacterium tuberculosis}
Shikimate Kinase Inhibitor: Identification and Elucidation of Its
Allosteric Mode of Inhibition},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {5},
pages = {930--940},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00056},
doi = {10.1021/ACS.JCIM.6B00056},
timestamp = {Wed, 24 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MehraRGCKWKN16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Melo-FilhoDBNSV16,
author = {Cleber C. Melo{-}Filho and
Rafael Ferreira Dantas and
Rodolpho C. Braga and
Bruno Junior Neves and
Mario R. Senger and
Walter C. G. Valente and
Jo{\~{a}}o M. Rezende{-}Neto and
Willian T. Chaves and
Eugene N. Muratov and
Ross A. Paveley and
Nicholas Furnham and
Lee Kamentsky and
Anne E. Carpenter and
Floriano Silva{-}Junior and
Carolina Horta Andrade},
title = {QSAR-Driven Discovery of Novel Chemical Scaffolds Active against \emph{Schistosoma
mansoni}},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {7},
pages = {1357--1372},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00055},
doi = {10.1021/ACS.JCIM.6B00055},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Melo-FilhoDBNSV16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MiyaoKF16,
author = {Tomoyuki Miyao and
Hiromasa Kaneko and
Kimito Funatsu},
title = {Inverse {QSPR/QSAR} Analysis for Chemical Structure Generation (from
\emph{y} to x)},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {2},
pages = {286--299},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00628},
doi = {10.1021/ACS.JCIM.5B00628},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MiyaoKF16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MoracaAMSCA16,
author = {Francesca Moraca and
Kriti Acharya and
Bruno Melillo and
Amos B. Smith III and
Irwin Chaiken and
Cameron F. Abrams},
title = {Computational Evaluation of {HIV-1} gp120 Conformations of Soluble
Trimeric gp140 Structures as Targets for de Novo Docking of First-
and Second-Generation Small-Molecule {CD4} Mimics},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {2069--2079},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00393},
doi = {10.1021/ACS.JCIM.6B00393},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MoracaAMSCA16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MoriyaYONKTKG16,
author = {Yuki Moriya and
Takuji Yamada and
Shujiro Okuda and
Zenichi Nakagawa and
Masaaki Kotera and
Toshiaki Tokimatsu and
Minoru Kanehisa and
Susumu Goto},
title = {Identification of Enzyme Genes Using Chemical Structure Alignments
of Substrate-Product Pairs},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {3},
pages = {510--516},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00216},
doi = {10.1021/ACS.JCIM.5B00216},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MoriyaYONKTKG16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MozolewskaKZLLJ16,
author = {Magdalena A. Mozolewska and
Pawel Krupa and
Bartlomiej Zaborowski and
Adam Liwo and
Jooyoung Lee and
Keehyoung Joo and
Cezary Czaplewski},
title = {Use of Restraints from Consensus Fragments of Multiple Server Models
To Enhance Protein-Structure Prediction Capability of the {UNRES}
Force Field},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {11},
pages = {2263--2279},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00189},
doi = {10.1021/ACS.JCIM.6B00189},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MozolewskaKZLLJ16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MulhollandW16,
author = {Kelly Mulholland and
Chun Wu},
title = {Computational Study of Anticancer Drug Resistance Caused by 10 Topisomerase
{I} Mutations, Including 7 Camptothecin Analogs and Lucanthone},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1872--1883},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00317},
doi = {10.1021/ACS.JCIM.6B00317},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MulhollandW16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MulhollandW16a,
author = {Kelly Mulholland and
Chun Wu},
title = {Binding of Telomestatin to a Telomeric G-Quadruplex {DNA} Probed by
All-Atom Molecular Dynamics Simulations with Explicit Solvent},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {2093--2102},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00473},
doi = {10.1021/ACS.JCIM.6B00473},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MulhollandW16a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MusgaardB16,
author = {Maria Musgaard and
Philip C. Biggin},
title = {Steered Molecular Dynamics Simulations Predict Conformational Stability
of Glutamate Receptors},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1787--1797},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00297},
doi = {10.1021/ACS.JCIM.6B00297},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MusgaardB16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Nedumpully-Govindan16,
author = {Praveen Nedumpully{-}Govindan and
Domen B. Jemec and
Feng Ding},
title = {{CSAR} Benchmark of Flexible MedusaDock in Affinity Prediction and
Nativelike Binding Pose Selection},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1042--1052},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00303},
doi = {10.1021/ACS.JCIM.5B00303},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Nedumpully-Govindan16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NgoFHCHLC16,
author = {Son Tung Ngo and
Shang{-}Ting Fang and
Shu{-}Hsiang Huang and
Chao{-}Liang Chou and
Pham Dinh Quoc Huy and
Mai Suan Li and
Yi{-}Cheng Chen},
title = {Anti-arrhythmic Medication Propafenone a Potential Drug for Alzheimer's
Disease Inhibiting Aggregation of A{\(\beta\)}: In Silico and in Vitro
Studies},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {7},
pages = {1344--1356},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00029},
doi = {10.1021/ACS.JCIM.6B00029},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NgoFHCHLC16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NicolaouWHW16,
author = {Christos A. Nicolaou and
Ian A. Watson and
Hong Hu and
Ji{-}Bo Wang},
title = {The Proximal Lilly Collection: Mapping, Exploring and Exploiting Feasible
Chemical Space},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {7},
pages = {1253--1266},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00173},
doi = {10.1021/ACS.JCIM.6B00173},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NicolaouWHW16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OffuttSA16,
author = {Tavina L. Offutt and
Robert V. Swift and
Rommie E. Amaro},
title = {Enhancing Virtual Screening Performance of Protein Kinases with Molecular
Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {1923--1935},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00261},
doi = {10.1021/ACS.JCIM.6B00261},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/OffuttSA16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PadiadpuMSMSC16,
author = {Jyothi Padiadpu and
Madhulika Mishra and
Eshita Sharma and
Uchurappa Mala and
Kumar Somasundaram and
Nagasuma Chandra},
title = {Probing the Druggability Limits for Enzymes of the {NAD} Biosynthetic
Network in Glioma},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {5},
pages = {843--853},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00733},
doi = {10.1021/ACS.JCIM.5B00733},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PadiadpuMSMSC16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Paduszynski16,
author = {Kamil Paduszynski},
title = {In Silico Calculation of Infinite Dilution Activity Coefficients of
Molecular Solutes in Ionic Liquids: Critical Review of Current Methods
and New Models Based on Three Machine Learning Algorithms},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {8},
pages = {1420--1437},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00166},
doi = {10.1021/ACS.JCIM.6B00166},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Paduszynski16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ParicharakIJBN16,
author = {Shardul Paricharak and
Adriaan P. IJzerman and
Jeremy L. Jenkins and
Andreas Bender and
Florian Nigsch},
title = {Data-Driven Derivation of an "Informer Compound Set" for Improved
Selection of Active Compounds in High-Throughput Screening},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1622--1630},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00244},
doi = {10.1021/ACS.JCIM.6B00244},
timestamp = {Tue, 31 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ParicharakIJBN16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PaulCLYGRC16,
author = {Naman Paul and
Lavinia A. Carabet and
Nada Lallous and
Takeshi Yamazaki and
Martin E. Gleave and
Paul S. Rennie and
Artem Cherkasov},
title = {Cheminformatics Modeling of Adverse Drug Responses by Clinically Relevant
Mutants of Human Androgen Receptor},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2507--2516},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00400},
doi = {10.1021/ACS.JCIM.6B00400},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PaulCLYGRC16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PavadaiMWKPC16,
author = {Elumalai Pavadai and
Farah El Mazouni and
Sergio Wittlin and
Carmen de Kock and
Margaret A. Phillips and
Kelly Chibale},
title = {Identification of New Human Malaria Parasite \emph{Plasmodium falciparum}
Dihydroorotate Dehydrogenase Inhibitors by Pharmacophore and Structure-Based
Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {3},
pages = {548--562},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00680},
doi = {10.1021/ACS.JCIM.5B00680},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PavadaiMWKPC16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PereiraCS16,
author = {Janaina Cruz Pereira and
Ernesto Ra{\'{u}}l Caffarena and
C{\'{\i}}cero Nogueira dos Santos},
title = {Boosting Docking-Based Virtual Screening with Deep Learning},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2495--2506},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00355},
doi = {10.1021/ACS.JCIM.6B00355},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PereiraCS16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PerezTR16,
author = {Juan Jes{\'{u}}s P{\'{e}}rez and
Maria Santos Tom{\'{a}}s and
Jaime Rubio{-}Martinez},
title = {Assessment of the Sampling Performance of Multiple-Copy Dynamics versus
a Unique Trajectory},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {1950--1962},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00347},
doi = {10.1021/ACS.JCIM.6B00347},
timestamp = {Fri, 20 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PerezTR16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PlancheKRC16,
author = {Alejandro Speck Planche and
Valeria V. Kleandrova and
Juan M. Ruso and
M. N. D. S. Cordeiro},
title = {First Multitarget Chemo-Bioinformatic Model To Enable the Discovery
of Antibacterial Peptides against Multiple Gram-Positive Pathogens},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {3},
pages = {588--598},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00630},
doi = {10.1021/ACS.JCIM.5B00630},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PlancheKRC16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PolishchukTKOKV16,
author = {Pavel G. Polishchuk and
Oleg Tinkov and
Tatiana Khristova and
Liudmila Ognichenko and
Anna Kosinskaya and
Alexandre Varnek and
Victor Kuzmin},
title = {Structural and Physico-Chemical Interpretation {(SPCI)} of {QSAR}
Models and Its Comparison with Matched Molecular Pair Analysis},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {8},
pages = {1455--1469},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00371},
doi = {10.1021/ACS.JCIM.6B00371},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PolishchukTKOKV16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PolitiCPDT16,
author = {Regina Politi and
Marino Convertino and
Konstantin I. Popov and
Nikolay V. Dokholyan and
Alexander Tropsha},
title = {Docking and Scoring with Target-Specific Pose Classifier Succeeds
in Native-Like Pose Identification But Not Binding Affinity Prediction
in the {CSAR} 2014 Benchmark Exercise},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1032--1041},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00751},
doi = {10.1021/ACS.JCIM.5B00751},
timestamp = {Mon, 19 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PolitiCPDT16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PrathipatiM16,
author = {Philip Prathipati and
Kenji Mizuguchi},
title = {Integration of Ligand and Structure Based Approaches for {CSAR-2014}},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {974--987},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00477},
doi = {10.1021/ACS.JCIM.5B00477},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PrathipatiM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Procacci16,
author = {Piero Procacci},
title = {Hybrid MPI/OpenMP Implementation of the {ORAC} Molecular Dynamics
Program for Generalized Ensemble and Fast Switching Alchemical Simulations},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1117--1121},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00151},
doi = {10.1021/ACS.JCIM.6B00151},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Procacci16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PulawskiJKKK16,
author = {Wojciech Pulawski and
Michal Jamr{\'{o}}z and
Michal Kolinski and
Andrzej Kolinski and
Sebastian Kmiecik},
title = {Coarse-Grained Simulations of Membrane Insertion and Folding of Small
Helical Proteins Using the {CABS} Model},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {11},
pages = {2207--2215},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00350},
doi = {10.1021/ACS.JCIM.6B00350},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PulawskiJKKK16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PullaSVSY16,
author = {Venkat Koushik Pulla and
Dinavahi Saketh Sriram and
Srikant Viswanadha and
Dharmarajan Sriram and
Perumal Yogeeswari},
title = {Energy-Based Pharmacophore and Three-Dimensional Quantitative Structure-Activity
Relationship {(3D-QSAR)} Modeling Combined with Virtual Screening
To Identify Novel Small-Molecule Inhibitors of Silent Mating-Type
Information Regulation 2 Homologue 1 {(SIRT1)}},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {173--187},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00220},
doi = {10.1021/ACS.JCIM.5B00220},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PullaSVSY16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/QianGYWYG16,
author = {Ping Qian and
Hao{-}Bo Guo and
Yufei Yue and
Liang Wang and
Xiaohan Yang and
Hong Guo},
title = {Understanding the Catalytic Mechanism of Xanthosine Methyltransferase
in Caffeine Biosynthesis from {QM/MM} Molecular Dynamics and Free
Energy Simulations},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1755--1761},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00153},
doi = {10.1021/ACS.JCIM.6B00153},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/QianGYWYG16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/QianGYWYG16a,
author = {Ping Qian and
Hao{-}Bo Guo and
Yufei Yue and
Liang Wang and
Xiaohan Yang and
Hong Guo},
title = {Correction to Understanding the Catalytic Mechanism of Xanthosine
Methyltransferase in Caffeine Biosynthesis from {QM/MM} Molecular
Dynamics and Free Energy Simulations},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {11},
pages = {2280},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00634},
doi = {10.1021/ACS.JCIM.6B00634},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/QianGYWYG16a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/QianSGZWH16,
author = {Mengdan Qian and
Yaming Shan and
Shanshan Guan and
Hao Zhang and
Song Wang and
Weiwei Han},
title = {Structural Basis of Fullerene Derivatives as Novel Potent Inhibitors
of Protein Tyrosine Phosphatase 1B: Insight into the Inhibitory Mechanism
through Molecular Modeling Studies},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {2024--2034},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00482},
doi = {10.1021/ACS.JCIM.6B00482},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/QianSGZWH16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/QuHPYM16,
author = {Sujun Qu and
Shuheng Huang and
Xianchao Pan and
Li Yang and
Hu Mei},
title = {Constructing Interconsistent, Reasonable, and Predictive Models for
Both the Kinetic and Thermodynamic Properties of {HIV-1} Protease
Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {2061--2068},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00326},
doi = {10.1021/ACS.JCIM.6B00326},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/QuHPYM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Ribeiro-VianaBS16,
author = {Renato M. Ribeiro{-}Viana and
Anna P. Butera and
Eliziane S. Santos and
C{\'{e}}sar A. Tischer and
Rosemeire B. Alves and
Rossimiriam Pereira de Freitas and
Luciana Guimaraes and
Fernando P. Varotti and
Gustavo H. R. Viana and
Clebio S. Nascimento Jr.},
title = {Revealing the Binding Process of New 3-Alkylpyridine Marine Alkaloid
Analogue Antimalarials and the Heme Group: An Experimental and Theoretical
Investigation},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {3},
pages = {571--579},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00742},
doi = {10.1021/ACS.JCIM.5B00742},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Ribeiro-VianaBS16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RobinsonBCHKMMP16,
author = {Daniel Robinson and
Thomas Bertrand and
Jean{-}Christophe Carry and
Frank Halley and
Andreas Karlsson and
Magali Mathieu and
Herv{\'{e}} Minoux and
Marc{-}Antoine Perrin and
Benoit Robert and
Laurent Schio and
Woody Sherman},
title = {Differential Water Thermodynamics Determine PI3K-Beta/Delta Selectivity
for Solvent-Exposed Ligand Modifications},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {5},
pages = {886--894},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00641},
doi = {10.1021/ACS.JCIM.5B00641},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RobinsonBCHKMMP16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SadowskiFSB16,
author = {Peter J. Sadowski and
David Fooshee and
Niranjan Subrahmanya and
Pierre Baldi},
title = {Synergies Between Quantum Mechanics and Machine Learning in Reaction
Prediction},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {11},
pages = {2125--2128},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00351},
doi = {10.1021/ACS.JCIM.6B00351},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SadowskiFSB16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchneiderSL16,
author = {Nadine Schneider and
Nikolaus Stiefl and
Gregory A. Landrum},
title = {What's What: The (Nearly) Definitive Guide to Reaction Role Assignment},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2336--2346},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00564},
doi = {10.1021/ACS.JCIM.6B00564},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SchneiderSL16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchymanLW16,
author = {Patric Schyman and
Ruifeng Liu and
Anders Wallqvist},
title = {General Purpose 2D and 3D Similarity Approach to Identify hERG Blockers},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {213--222},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00616},
doi = {10.1021/ACS.JCIM.5B00616},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SchymanLW16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ScottAGGKA16,
author = {Caitlin E. Scott and
Kwang H. Ahn and
Steven T. Graf and
William A. Goddard III and
Debra A. Kendall and
Ravinder Abrol},
title = {Computational Prediction and Biochemical Analyses of New Inverse Agonists
for the {CB1} Receptor},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {201--212},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00581},
doi = {10.1021/ACS.JCIM.5B00581},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ScottAGGKA16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SenthilkumarMPM16,
author = {Rajendran Senthilkumar and
Parthiban Marimuthu and
Preethy Paul and
Yesaiyan Manojkumar and
Sankaralingam Arunachalam and
John E. Eriksson and
Mark S. Johnson},
title = {Plasma Protein Binding of Anisomelic Acid: Spectroscopy and Molecular
Dynamic Simulations},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2401--2412},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00445},
doi = {10.1021/ACS.JCIM.6B00445},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SenthilkumarMPM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SerafeimSPG16,
author = {Athanasia{-}Panagiota Serafeim and
Georgios Salamanos and
Kalliopi K. Patapati and
Nicholas M. Glykos},
title = {Sensitivity of Folding Molecular Dynamics Simulations to Even Minor
Force Field Changes},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {2035--2041},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00493},
doi = {10.1021/ACS.JCIM.6B00493},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SerafeimSPG16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SharmaEPDSCC16,
author = {Rajni K. Sharma and
Marlene Espinoza{-}Moraga and
Horacio Poblete and
Ross G. Douglas and
Edward D. Sturrock and
Julio Caballero and
Kelly Chibale},
title = {The Dynamic Nonprime Binding of Sampatrilat to the C-Domain of Angiotensin-Converting
Enzyme},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2486--2494},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00524},
doi = {10.1021/ACS.JCIM.6B00524},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SharmaEPDSCC16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Sheridan16,
author = {Robert P. Sheridan},
title = {Debunking the Idea that Ligand Efficiency Indices Are Superior to
pIC50 as {QSAR} Activities},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {11},
pages = {2253--2262},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00431},
doi = {10.1021/ACS.JCIM.6B00431},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Sheridan16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SheridanWLMG16,
author = {Robert P. Sheridan and
Wei Min Wang and
Andy Liaw and
Junshui Ma and
Eric M. Gifford},
title = {Extreme Gradient Boosting as a Method for Quantitative Structure-Activity
Relationships},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2353--2360},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00591},
doi = {10.1021/ACS.JCIM.6B00591},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SheridanWLMG16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShimbaKN16,
author = {Noriko Shimba and
Narutoshi Kamiya and
Haruki Nakamura},
title = {Model Building of Antibody-Antigen Complex Structures Using {GBSA}
Scores},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {2005--2012},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00066},
doi = {10.1021/ACS.JCIM.6B00066},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ShimbaKN16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShinCWK16,
author = {Woong{-}Hee Shin and
Charles Christoffer and
Ji{-}Bo Wang and
Daisuke Kihara},
title = {PL-PatchSurfer2: Improved Local Surface Matching-Based Virtual Screening
Method That Is Tolerant to Target and Ligand Structure Variation},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1676--1691},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00163},
doi = {10.1021/ACS.JCIM.6B00163},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShinCWK16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShinLS16,
author = {Woong{-}Hee Shin and
Gyu Rie Lee and
Chaok Seok},
title = {Evaluation of GalaxyDock Based on the Community Structure-Activity
Resource 2013 and 2014 Benchmark Studies},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {988--995},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00309},
doi = {10.1021/ACS.JCIM.5B00309},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShinLS16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShinMHP16,
author = {Saemina Shin and
Shinmee Mah and
Sungwoo Hong and
Hwangseo Park},
title = {Discovery of Low Micromolar Dual Inhibitors for Wild Type and {L1196M}
Mutant of Anaplastic Lymphoma Kinase through Structure-Based Virtual
Screening},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {4},
pages = {802--810},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00026},
doi = {10.1021/ACS.JCIM.6B00026},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShinMHP16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShityakovSDSPYP16,
author = {Sergey Shityakov and
Ramin Ekhteiari Salmas and
Serdar Durdagi and
Ellaine Salvador and
Katalin P{\'{a}}pai and
Maria Josefa Y{\'{a}}{\~{n}}ez{-}Gasc{\'{o}}n and
Horacio P{\'{e}}rez S{\'{a}}nchez and
Istv{\'{a}}n Pusk{\'{a}}s and
Norbert Roewer and
Carola F{\"{o}}rster and
Jens{-}Albert Broscheit},
title = {Characterization, in Vivo Evaluation, and Molecular Modeling of Different
Propofol-Cyclodextrin Complexes To Assess Their Drug Delivery Potential
at the Blood-Brain Barrier Level},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {1914--1922},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00215},
doi = {10.1021/ACS.JCIM.6B00215},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ShityakovSDSPYP16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SmithDDACDKTKDD16,
author = {Richard D. Smith and
Kelly L. Damm{-}Ganamet and
James B. Dunbar Jr. and
Aqeel Ahmed and
Krishnapriya Chinnaswamy and
James Delproposto and
Ginger Kubish and
Christine E. Tinberg and
Sagar D. Khare and
Jiayi Dou and
Lindsey Doyle and
Jeanne A. Stuckey and
David Baker and
Heather A. Carlson},
title = {{CSAR} Benchmark Exercise 2013: Evaluation of Results from a Combined
Computational Protein Design, Docking, and Scoring/Ranking Challenge},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1022--1031},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00387},
doi = {10.1021/ACS.JCIM.5B00387},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SmithDDACDKTKDD16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SommerFBHIR16,
author = {Kai Sommer and
Nils{-}Ole Friedrich and
Stefan Bietz and
Matthias Hilbig and
Therese Inhester and
Matthias Rarey},
title = {{UNICON:} {A} Powerful and Easy-to-Use Compound Library Converter},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1105--1111},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00069},
doi = {10.1021/ACS.JCIM.6B00069},
timestamp = {Wed, 10 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SommerFBHIR16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/StetzV16,
author = {Gabrielle Stetz and
Gennady M. Verkhivker},
title = {Probing Allosteric Inhibition Mechanisms of the Hsp70 Chaperone Proteins
Using Molecular Dynamics Simulations and Analysis of the Residue Interaction
Networks},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {8},
pages = {1490--1517},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00755},
doi = {10.1021/ACS.JCIM.5B00755},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/StetzV16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SubramanianRPD16,
author = {Govindan Subramanian and
Bharath Ramsundar and
Vijay S. Pande and
Rajiah Aldrin Denny},
title = {Computational Modeling of {\(\beta\)}-Secretase 1 {(BACE-1)} Inhibitors
Using Ligand Based Approaches},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {1936--1949},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00290},
doi = {10.1021/ACS.JCIM.6B00290},
timestamp = {Thu, 04 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SubramanianRPD16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Sud16,
author = {Manish Sud},
title = {MayaChemTools: An Open Source Package for Computational Drug Discovery},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2292--2297},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00505},
doi = {10.1021/ACS.JCIM.6B00505},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Sud16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SuleaVCDP16,
author = {Traian Sulea and
Victor Vivcharuk and
Christopher R. Corbeil and
Christophe Deprez and
Enrico O. Purisima},
title = {Assessment of Solvated Interaction Energy Function for Ranking Antibody-Antigen
Binding Affinities},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {7},
pages = {1292--1303},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00043},
doi = {10.1021/ACS.JCIM.6B00043},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SuleaVCDP16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SwainC16,
author = {Matthew C. Swain and
Jacqueline M. Cole},
title = {ChemDataExtractor: {A} Toolkit for Automated Extraction of Chemical
Information from the Scientific Literature},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {1894--1904},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00207},
doi = {10.1021/ACS.JCIM.6B00207},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SwainC16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SwiftJOLA16,
author = {Robert V. Swift and
Siti Azma Jusoh and
Tavina L. Offutt and
Eric S. Li and
Rommie E. Amaro},
title = {Knowledge-Based Methods To Train and Optimize Virtual Screening Ensembles},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {5},
pages = {830--842},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00684},
doi = {10.1021/ACS.JCIM.5B00684},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SwiftJOLA16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TaherzadehZLY16,
author = {Ghazaleh Taherzadeh and
Yaoqi Zhou and
Alan Wee{-}Chung Liew and
Yuedong Yang},
title = {Sequence-Based Prediction of Protein-Carbohydrate Binding Sites Using
Support Vector Machines},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {2123},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00557},
doi = {10.1021/ACS.JCIM.6B00557},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TaherzadehZLY16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TakedaKF16,
author = {Shunichi Takeda and
Hiromasa Kaneko and
Kimito Funatsu},
title = {Chemical-Space-Based de Novo Design Method To Generate Drug-Like Molecules},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {1885--1893},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00038},
doi = {10.1021/ACS.JCIM.6B00038},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TakedaKF16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ThiagarajanM16,
author = {Dheivya Thiagarajan and
Dinesh P. Mehta},
title = {Faster Algorithms for Isomer Network Generation},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2310--2319},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00128},
doi = {10.1021/ACS.JCIM.6B00128},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ThiagarajanM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ThomasFYC16,
author = {Trayder Thomas and
Yu Fang and
Elizabeth Yuriev and
David K. Chalmers},
title = {Ligand Binding Pathways of Clozapine and Haloperidol in the Dopamine
D\({}_{\mbox{2}}\) and D\({}_{\mbox{3}}\) Receptors},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {2},
pages = {308--321},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00457},
doi = {10.1021/ACS.JCIM.5B00457},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ThomasFYC16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TodeschiniBG16,
author = {Roberto Todeschini and
Davide Ballabio and
Francesca Grisoni},
title = {Beware of Unreliable \emph{Q}\({}^{\mbox{2}}\)! {A} Comparative Study
of Regression Metrics for Predictivity Assessment of {QSAR} Models},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {1905--1913},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00277},
doi = {10.1021/ACS.JCIM.6B00277},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TodeschiniBG16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TomalWZ16,
author = {Jabed H. Tomal and
William J. Welch and
Ruben H. Zamar},
title = {Exploiting Multiple Descriptor Sets in {QSAR} Studies},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {3},
pages = {501--509},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00663},
doi = {10.1021/ACS.JCIM.5B00663},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TomalWZ16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TortorellaLDGBC16,
author = {Paolo Tortorella and
Antonio Laghezza and
Milena Durante and
Isabel Gomez{-}Monterrey and
Alessia Bertamino and
Pietro Campiglia and
Fulvio Loiodice and
Simona Daniele and
Claudia Martini and
Mariangela Agamennone},
title = {An Effective Virtual Screening Protocol To Identify Promising p53-MDM2
Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1216--1227},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00747},
doi = {10.1021/ACS.JCIM.5B00747},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TortorellaLDGBC16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TyzackHS16,
author = {Jonathan D. Tyzack and
Peter A. Hunt and
Matthew D. Segall},
title = {Predicting Regioselectivity and Lability of Cytochrome {P450} Metabolism
Using Quantum Mechanical Simulations},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {11},
pages = {2180--2193},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00233},
doi = {10.1021/ACS.JCIM.6B00233},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TyzackHS16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VaucherR16,
author = {Alain C. Vaucher and
Markus Reiher},
title = {Molecular Propensity as a Driver for Explorative Reactivity Studies},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {8},
pages = {1470--1478},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00264},
doi = {10.1021/ACS.JCIM.6B00264},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VaucherR16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VermaasHSTK16,
author = {Josh Vincent Vermaas and
David J. Hardy and
John E. Stone and
Emad Tajkhorshid and
Axel Kohlmeyer},
title = {TopoGromacs: Automated Topology Conversion from {CHARMM} to {GROMACS}
within {VMD}},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1112--1116},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00103},
doi = {10.1021/ACS.JCIM.6B00103},
timestamp = {Tue, 23 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VermaasHSTK16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VijayarajDC16,
author = {Ramadoss Vijayaraj and
Fran{\c{c}}ois Dehez and
Christophe Chipot},
title = {AlaScan: {A} Graphical User Interface for Alanine Scanning Free-Energy
Calculations},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1122--1126},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00162},
doi = {10.1021/ACS.JCIM.6B00162},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VijayarajDC16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VolkamerETRF16,
author = {Andrea Volkamer and
Sameh Eid and
Samo Turk and
Friedrich Rippmann and
Simone Fulle},
title = {Identification and Visualization of Kinase-Specific Subpockets},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {2},
pages = {335--346},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00627},
doi = {10.1021/ACS.JCIM.5B00627},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VolkamerETRF16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WaldnerFSKL16,
author = {Birgit J. Waldner and
Julian E. Fuchs and
Michael Schauperl and
Christian Kramer and
Klaus R. Liedl},
title = {Protease Inhibitors in View of Peptide Substrate Databases},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1228--1235},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00064},
doi = {10.1021/ACS.JCIM.6B00064},
timestamp = {Fri, 27 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WaldnerFSKL16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WaltenbergerGTL16,
author = {Birgit Waltenberger and
Ulrike Garscha and
Veronika Temml and
Josephine Liers and
Oliver Werz and
Daniela Schuster and
Hermann Stuppner},
title = {Discovery of Potent Soluble Epoxide Hydrolase (sEH) Inhibitors by
Pharmacophore-Based Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {4},
pages = {747--762},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00592},
doi = {10.1021/ACS.JCIM.5B00592},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WaltenbergerGTL16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangDDZWYLWC16,
author = {Ning{-}Ning Wang and
Jie Dong and
Yin{-}Hua Deng and
Min{-}Feng Zhu and
Ming Wen and
Zhiqiang Yao and
Aiping Lu and
Jian{-}Bing Wang and
Dong{-}Sheng Cao},
title = {{ADME} Properties Evaluation in Drug Discovery: Prediction of Caco-2
Cell Permeability Using a Combination of {NSGA-II} and Boosting},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {4},
pages = {763--773},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00642},
doi = {10.1021/ACS.JCIM.5B00642},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangDDZWYLWC16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangPGLL16,
author = {Xia Wang and
Chenxu Pan and
Jiayu Gong and
Xiaofeng Liu and
Honglin Li},
title = {Enhancing the Enrichment of Pharmacophore-Based Target Prediction
for the Polypharmacological Profiles of Drugs},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1175--1183},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00690},
doi = {10.1021/ACS.JCIM.5B00690},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangPGLL16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangSBHBSKVJ16,
author = {Qin Wang and
Simone Sciabola and
Gabriela Barreiro and
Xinjun Hou and
Guoyun Bai and
Michael J. Shapiro and
Frank Koehn and
Anabella Villalobos and
Matthew P. Jacobson},
title = {Dihedral Angle-Based Sampling of Natural Product Polyketide Conformations:
Application to Permeability Prediction},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {11},
pages = {2194--2206},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00237},
doi = {10.1021/ACS.JCIM.6B00237},
timestamp = {Thu, 25 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangSBHBSKVJ16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangWGLWYMZTGWB16,
author = {Ying Wang and
Yingnv Gao and
Yan Li and
Jia{-}Ning Wan and
Rui{-}Heng Yang and
Wen{-}Jun Mao and
Chen{-}Li Zhou and
Li{-}Hua Tang and
Ming Gong and
Ying{-}Ying Wu and
Da{-}Peng Bao},
title = {Discovery and Characterization of the Highly Active Fungal Immunomodulatory
Protein Fip-vvo82},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {2103--2114},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00087},
doi = {10.1021/ACS.JCIM.6B00087},
timestamp = {Mon, 25 Jan 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangWGLWYMZTGWB16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WeissBTM16,
author = {Dahlia R. Weiss and
Andrea Bortolato and
Benjamin G. Tehan and
Jonathan S. Mason},
title = {GPCR-Bench: {A} Benchmarking Set and Practitioners' Guide for {G}
Protein-Coupled Receptor Docking},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {4},
pages = {642--651},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00660},
doi = {10.1021/ACS.JCIM.5B00660},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WeissBTM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WickerC16,
author = {Jerome G. P. Wicker and
Richard I. Cooper},
title = {Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility
in a Single Descriptor},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2347--2352},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00565},
doi = {10.1021/ACS.JCIM.6B00565},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WickerC16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WitekKBMWR16,
author = {Jagna Witek and
Bettina G. Keller and
Marie{-}Claude Blatter and
Axel Meissner and
Trixie Wagner and
Sereina Riniker},
title = {Kinetic Models of Cyclosporin {A} in Polar and Apolar Environments
Reveal Multiple Congruent Conformational States},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {8},
pages = {1547--1562},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00251},
doi = {10.1021/ACS.JCIM.6B00251},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WitekKBMWR16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WuWZCS16,
author = {Jingheng Wu and
Sixiang Wen and
Yiwei Zhou and
Hui Chao and
Yong Shen},
title = {Human Ferrochelatase: Insights for the Mechanism of Ferrous Iron Approaching
Protoporphyrin {IX} by {QM/MM} and {QTCP} Free Energy Studies},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {12},
pages = {2421--2433},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00216},
doi = {10.1021/ACS.JCIM.6B00216},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WuWZCS16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XuM16,
author = {David Xu and
Samy O. Meroueh},
title = {Effect of Binding Pose and Modeled Structures on SVMGen and GlideScore
Enrichment of Chemical Libraries},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1139--1151},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00709},
doi = {10.1021/ACS.JCIM.5B00709},
timestamp = {Wed, 05 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XuM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XuYWXCSLLLJCLZ16,
author = {Yuan Xu and
Liyan Yue and
Yulan Wang and
Jing Xing and
Zhifeng Chen and
Zhe Shi and
Rongfeng Liu and
Yu{-}Chih Liu and
Xiaomin Luo and
Hualiang Jiang and
Kaixian Chen and
Cheng Luo and
Mingyue Zheng},
title = {Discovery of Novel Inhibitors Targeting the Menin-Mixed Lineage Leukemia
Interface Using Pharmacophore- and Docking-Based Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1847--1855},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00185},
doi = {10.1021/ACS.JCIM.6B00185},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/XuYWXCSLLLJCLZ16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YanGMMZ16,
author = {Chengfei Yan and
Sam Z. Grinter and
Benjamin Ryan Merideth and
Zhiwei Ma and
Xiaoqin Zou},
title = {Iterative Knowledge-Based Scoring Functions Derived from Rigid and
Flexible Decoy Structures: Evaluation with the 2013 and 2014 {CSAR}
Benchmarks},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1013--1021},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00504},
doi = {10.1021/ACS.JCIM.5B00504},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YanGMMZ16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangLLGLC16,
author = {Jingxu Yang and
Hao Liu and
Xiaorui Liu and
Chengbo Gu and
Ray Luo and
Hai{-}Feng Chen},
title = {Synergistic Allosteric Mechanism of Fructose-1, 6-bisphosphate and
Serine for Pyruvate Kinase {M2} via Dynamics Fluctuation Network Analysis},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1184--1192},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00115},
doi = {10.1021/ACS.JCIM.6B00115},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YangLLGLC16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangWWWGDSQ16,
author = {Shufang Yang and
Ran Wang and
Guang Wan and
Zhimin Wu and
Shujuan Guo and
Xingxing Dai and
Xinyuan Shi and
Yanjiang Qiao},
title = {A Multiscale Study on the Penetration Enhancement Mechanism of Menthol
to Osthole},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {11},
pages = {2234--2242},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00232},
doi = {10.1021/ACS.JCIM.6B00232},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YangWWWGDSQ16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YaoZGCWHZW16,
author = {Zhiqiang Yao and
Lujia Zhang and
Bei Gao and
Dongbing Cui and
Fengqing Wang and
Xiao He and
John Z. H. Zhang and
Dongzhi Wei},
title = {A Semiautomated Structure-Based Method To Predict Substrates of Enzymes
via Molecular Docking: {A} Case Study with \emph{Candida antarctica}
Lipase {B}},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {1979--1994},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00585},
doi = {10.1021/ACS.JCIM.5B00585},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YaoZGCWHZW16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YesylevskyyRPPB16,
author = {Semen O. Yesylevskyy and
Christophe Ramseyer and
Marc Pudlo and
Jean{-}Ren{\'{e}} Pallandre and
Christophe Borg},
title = {Selective Inhibition of {STAT3} with Respect to {STAT1:} Insights
from Molecular Dynamics and Ensemble Docking Simulations},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {8},
pages = {1588--1596},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00198},
doi = {10.1021/ACS.JCIM.6B00198},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YesylevskyyRPPB16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Yong16,
author = {Chin W. Yong},
title = {Descriptions and Implementations of DL{\_}F Notation: {A} Natural
Chemical Expression System of Atom Types for Molecular Simulations},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {8},
pages = {1405--1409},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00323},
doi = {10.1021/ACS.JCIM.6B00323},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Yong16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YusufMMJDW16,
author = {Muhammad Yusuf and
Nornisah Mohamed and
Suriyati Mohamad and
Dusanka Janezic and
K. V. Damodaran and
Habibah A. Wahab},
title = {H274Y's Effect on Oseltamivir Resistance: What Happens Before the
Drug Enters the Binding Site},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {1},
pages = {82--100},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00331},
doi = {10.1021/ACS.JCIM.5B00331},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YusufMMJDW16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZatsepinMRFBBG16,
author = {Maria Zatsepin and
Angela Mattes and
Steffen Rupp and
Doris Finkelmeier and
Arijit Basu and
Anke Burger{-}Kentischer and
Amiram Goldblum},
title = {Computational Discovery and Experimental Confirmation of {TLR9} Receptor
Antagonist Leads},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {9},
pages = {1835--1846},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00070},
doi = {10.1021/ACS.JCIM.6B00070},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZatsepinMRFBBG16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangCW16,
author = {Fan Zhang and
Nanhao Chen and
Ruibo Wu},
title = {Molecular Dynamics Simulations Elucidate Conformational Dynamics Responsible
for the Cyclization Reaction in {TEAS}},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {5},
pages = {877--885},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00091},
doi = {10.1021/ACS.JCIM.6B00091},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangCW16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangTS16,
author = {Jin Zhang and
Badamkhatan Tuguldur and
David van der Spoel},
title = {Correction to Force Field Benchmark of Organic Liquids. 2. Gibbs Energy
of Solvation},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {4},
pages = {819--820},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00081},
doi = {10.1021/ACS.JCIM.6B00081},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangTS16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangWFCMDCGX16,
author = {Yu Zhang and
Lirong Wang and
Zhiwei Feng and
Haizi Cheng and
Terence Francis McGuire and
Yahui Ding and
Tao Cheng and
Yingdai Gao and
Xiang{-}Qun Xie},
title = {StemCellCKB: An Integrated Stem Cell-Specific Chemogenomics KnowledgeBase
for Target Identification and Systems-Pharmacology Research},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {1995--2004},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00748},
doi = {10.1021/ACS.JCIM.5B00748},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangWFCMDCGX16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangYYS16,
author = {Haiyang Zhang and
Chunhua Yin and
Hai Yan and
David van der Spoel},
title = {Evaluation of Generalized Born Models for Large Scale Affinity Prediction
of Cyclodextrin Host-Guest Complexes},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {10},
pages = {2080--2092},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00418},
doi = {10.1021/ACS.JCIM.6B00418},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangYYS16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangZYLZ16,
author = {Ji{-}Long Zhang and
Qing{-}Chuan Zheng and
Li{-}Ying Yu and
Zheng{-}Qiang Li and
Hong{-}Xing Zhang},
title = {Effect of External Electric Field on Substrate Transport of a Secondary
Active Transporter},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {8},
pages = {1539--1546},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00212},
doi = {10.1021/ACS.JCIM.6B00212},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangZYLZ16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhengTHDXWXL16,
author = {Suqing Zheng and
Qing Tang and
Jian He and
Shiyu Du and
Shaofang Xu and
Chaojie Wang and
Yong Xu and
Fu Lin},
title = {{VFFDT:} {A} New Software for Preparing {AMBER} Force Field Parameters
for Metal-Containing Molecular Systems},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {4},
pages = {811--818},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00687},
doi = {10.1021/ACS.JCIM.5B00687},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhengTHDXWXL16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhuSKK16,
author = {Xiaolei Zhu and
Woong{-}Hee Shin and
Hyungrae Kim and
Daisuke Kihara},
title = {Combined Approach of Patch-Surfer and PL-PatchSurfer for Protein-Ligand
Binding Prediction in {CSAR} 2013 and 2014},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {6},
pages = {1088--1099},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.5b00625},
doi = {10.1021/ACS.JCIM.5B00625},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhuSKK16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZimmermannLZEB16,
author = {Markus O. Zimmermann and
Andreas Lange and
Stefan Zahn and
Thomas E. Exner and
Frank M. Boeckler},
title = {Using Surface Scans for the Evaluation of Halogen Bonds toward the
Side Chains of Aspartate, Asparagine, Glutamate, and Glutamine},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {7},
pages = {1373--1383},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00075},
doi = {10.1021/ACS.JCIM.6B00075},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZimmermannLZEB16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZoeteDBM16,
author = {Vincent Zoete and
Antoine Daina and
Christophe Bovigny and
Olivier Michielin},
title = {SwissSimilarity: {A} Web Tool for Low to Ultra High Throughput Ligand-Based
Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {56},
number = {8},
pages = {1399--1404},
year = {2016},
url = {https://doi.org/10.1021/acs.jcim.6b00174},
doi = {10.1021/ACS.JCIM.6B00174},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZoeteDBM16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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