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@article{DBLP:journals/jcamd/Abi-GhanemSP15,
author = {Jos{\'{e}}phine Abi{-}Ghanem and
Sergey A. Samsonov and
M. Teresa Pisabarro},
title = {Insights into the preferential order of strand exchange in the Cre/loxP
recombinase system: impact of the {DNA} spacer flanking sequence and
flexibility},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {3},
pages = {271--282},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9825-0},
doi = {10.1007/S10822-014-9825-0},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Abi-GhanemSP15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/AlamiddineSCMLT15,
author = {Zakaria Alamiddine and
Balaji Selvam and
Jos{\'{e}} Pedro Cer{\'{o}}n{-}Carrasco and
Monique Math{\'{e}}{-}Allainmat and
Jacques Lebreton and
Steeve H. Thany and
Ad{\`{e}}le D. Laurent and
J{\'{e}}r{\^{o}}me Graton and
Jean{-}Yves Le Questel},
title = {Molecular recognition of thiaclopride by Aplysia californica AChBP:
new insights from a computational investigation},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {12},
pages = {1151--1167},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9884-x},
doi = {10.1007/S10822-015-9884-X},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/AlamiddineSCMLT15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/AlbadaGW15,
author = {H. Bauke Albada and
Eyal Golub and
Itamar Willner},
title = {Computational docking simulations of a DNA-aptamer for argininamide
and related ligands},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {7},
pages = {643--654},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9844-5},
doi = {10.1007/S10822-015-9844-5},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/AlbadaGW15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/AliagasGHLOZK15,
author = {Ignacio Aliagas and
Alberto Gobbi and
Timothy Heffron and
Man{-}Ling Lee and
Daniel F. Ortwine and
Mark Zak and
S. Cyrus Khojasteh},
title = {A probabilistic method to report predictions from a human liver microsomes
stability {QSAR} model: a practical tool for drug discovery},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {4},
pages = {327--338},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9838-3},
doi = {10.1007/S10822-015-9838-3},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/AliagasGHLOZK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/AnderssonHLQABE15,
author = {C. David Andersson and
J. Mikael Hillgren and
Cecilia M. Lindgren and
Weixing Qian and
Christine Akfur and
Lotta Berg and
Fredrik Ekstr{\"{o}}m and
Anna Linusson},
title = {Benefits of statistical molecular design, covariance analysis, and
reference models in {QSAR:} a case study on acetylcholinesterase},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {3},
pages = {199--215},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9808-1},
doi = {10.1007/S10822-014-9808-1},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/AnderssonHLQABE15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BeckSK15,
author = {Bernd Beck and
Daniel Seeliger and
Jan M. Kriegl},
title = {The impact of data integrity on decision making in early lead discovery},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {9},
pages = {911--921},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9871-2},
doi = {10.1007/S10822-015-9871-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BeckSK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BradleyWDGDM15,
author = {Anthony R. Bradley and
Ian D. Wall and
Frank von Delft and
Darren V. S. Green and
Charlotte M. Deane and
Brian D. Marsden},
title = {{WONKA:} objective novel complex analysis for ensembles of protein-ligand
structures},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {10},
pages = {963--973},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9866-z},
doi = {10.1007/S10822-015-9866-Z},
timestamp = {Sat, 05 Sep 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BradleyWDGDM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/CappelDSD15,
author = {Daniel Cappel and
Steven L. Dixon and
Woody Sherman and
Jianxin Duan},
title = {Exploring conformational search protocols for ligand-based virtual
screening and 3-D {QSAR} modeling},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {2},
pages = {165--182},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9813-4},
doi = {10.1007/S10822-014-9813-4},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/CappelDSD15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Celis-BarrosSSCZ15,
author = {Cristian Celis{-}Barros and
Leslie Saavedra{-}Rivas and
J. Cristian Salgado and
Bruce K. Cassels and
Gerald Zapata{-}Torres},
title = {Molecular dynamics simulation of halogen bonding mimics experimental
data for cathepsin {L} inhibition},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {1},
pages = {37--46},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9802-7},
doi = {10.1007/S10822-014-9802-7},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Celis-BarrosSSCZ15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ChaudhariHL15,
author = {Rajan Chaudhari and
Andrew J. Heim and
Zhijun Li},
title = {Improving homology modeling of G-protein coupled receptors through
multiple-template derived conserved inter-residue interactions},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {5},
pages = {413--420},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9823-2},
doi = {10.1007/S10822-014-9823-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ChaudhariHL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ClevesJ15,
author = {Ann E. Cleves and
Ajay N. Jain},
title = {Chemical and protein structural basis for biological crosstalk between
PPAR{\(\alpha\)} and {COX} enzymes},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {2},
pages = {101--112},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9815-2},
doi = {10.1007/S10822-014-9815-2},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/ClevesJ15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ClevesJ15a,
author = {Ann E. Cleves and
Ajay N. Jain},
title = {Knowledge-guided docking: accurate prospective prediction of bound
configurations of novel ligands using Surflex-Dock},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {6},
pages = {485--509},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9846-3},
doi = {10.1007/S10822-015-9846-3},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/ClevesJ15a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ColcloughW15,
author = {Nicola Colclough and
Mark C. Wenlock},
title = {Interpreting physicochemical experimental data sets},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {9},
pages = {779--794},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9850-7},
doi = {10.1007/S10822-015-9850-7},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ColcloughW15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Della-LongaA15,
author = {Stefano Della{-}Longa and
Alessandro Arcovito},
title = {Intermediate states in the binding process of folic acid to folate
receptor {\(\alpha\)}: insights by molecular dynamics and metadynamics},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {1},
pages = {23--35},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9801-8},
doi = {10.1007/S10822-014-9801-8},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Della-LongaA15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/DellerR15,
author = {Marc C. Deller and
Bernhard Rupp},
title = {Models of protein-ligand crystal structures: trust, but verify},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {9},
pages = {817--836},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9833-8},
doi = {10.1007/S10822-015-9833-8},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/DellerR15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/DhokeLDASB15,
author = {Gaurao V. Dhoke and
Christoph Loderer and
Mehdi D. Davari and
Marion Ansorge{-}Schumacher and
Ulrich Schwaneberg and
Marco Bocola},
title = {Activity prediction of substrates in NADH-dependent carbonyl reductase
by docking requires catalytic constraints and charge parameterization
of catalytic zinc environment},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {11},
pages = {1057--1069},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9878-8},
doi = {10.1007/S10822-015-9878-8},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/DhokeLDASB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/DiazLEH15,
author = {Carlos Diaz and
Ligia Llovera and
Lorenzo Echevarria and
Florencio E. Hern{\'{a}}ndez},
title = {Assessment of the tautomeric population of benzimidazole derivatives
in solution: a simple and versatile theoretical-experimental approach},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {2},
pages = {143--154},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9810-7},
doi = {10.1007/S10822-014-9810-7},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/DiazLEH15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/DillerCW15,
author = {David J. Diller and
Nancy D. Connell and
William J. Welsh},
title = {Avalanche for shape and feature-based virtual screening with 3D alignment},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {11},
pages = {1015--1024},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9875-y},
doi = {10.1007/S10822-015-9875-Y},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/DillerCW15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Durmaz15,
author = {Vedat Durmaz},
title = {Markov model-based polymer assembly from force field-parameterized
building blocks},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {3},
pages = {225--232},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9817-0},
doi = {10.1007/S10822-014-9817-0},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Durmaz15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/FengABBBKLOTWG15,
author = {Jianwen A. Feng and
Ignacio Aliagas and
Philippe Bergeron and
Jeffrey M. Blaney and
Erin K. Bradley and
Michael F. T. Koehler and
Man{-}Ling Lee and
Daniel F. Ortwine and
Vickie Tsui and
Johnny Wu and
Alberto Gobbi},
title = {An integrated suite of modeling tools that empower scientists in structure-
and property-based drug design},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {6},
pages = {511--523},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9845-4},
doi = {10.1007/S10822-015-9845-4},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/FengABBBKLOTWG15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/FengZDFH15,
author = {Tingting Feng and
Yanjun Zhang and
Jing{-}Na Ding and
Song Fan and
Ju{-}Guang Han},
title = {Insights into resistance mechanism of the macrolide biosensor protein
MphR(A) binding to macrolide antibiotic erythromycin by molecular
dynamics simulation},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {12},
pages = {1123--1136},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9881-0},
doi = {10.1007/S10822-015-9881-0},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/FengZDFH15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/FernandezOMPF15,
author = {David Fern{\'{a}}ndez and
Joaqu{\'{\i}}n Ortega{-}Castro and
Laura Mari{\~{n}}o and
Joan Perell{\'{o}} and
Juan Frau},
title = {Mechanistic insights into protonation state as a critical factor in
hFPPS enzyme inhibition},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {7},
pages = {667--680},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9853-4},
doi = {10.1007/S10822-015-9853-4},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/FernandezOMPF15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GallicchioCCFGH15,
author = {Emilio Gallicchio and
Haoyuan Chen and
He Chen and
Michael Fitzgerald and
Yang Gao and
Peng He and
Malathi Kalyanikar and
Chuan Kao and
Beidi Lu and
Yijie Niu and
Manasi A. Pethe and
Jie Zhu and
Ronald M. Levy},
title = {{BEDAM} binding free energy predictions for the {SAMPL4} octa-acid
host challenge},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {4},
pages = {315--325},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9795-2},
doi = {10.1007/S10822-014-9795-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/GallicchioCCFGH15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GarnettGVB15,
author = {Roman Garnett and
Thomas G{\"{a}}rtner and
Martin Vogt and
J{\"{u}}rgen Bajorath},
title = {Introducing the 'active search' method for iterative virtual screening},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {4},
pages = {305--314},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9832-9},
doi = {10.1007/S10822-015-9832-9},
timestamp = {Mon, 30 Nov 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/GarnettGVB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GiantiZ15,
author = {Eleonora Gianti and
Randy J. Zauhar},
title = {An {SH2} domain model of {STAT5} in complex with phospho-peptides
define "STAT5 Binding Signatures"},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {5},
pages = {451--470},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9835-6},
doi = {10.1007/S10822-015-9835-6},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/GiantiZ15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Guthrie15,
author = {J. Peter Guthrie},
title = {Presenting data in such a fashion that they can be used by other scientists},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {9},
pages = {837--846},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9868-x},
doi = {10.1007/S10822-015-9868-X},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Guthrie15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HansonEC15,
author = {Sonya M. Hanson and
Sean Ekins and
John D. Chodera},
title = {Modeling error in experimental assays using the bootstrap principle:
understanding discrepancies between assays using different dispensing
technologies},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {12},
pages = {1073--1086},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9888-6},
doi = {10.1007/S10822-015-9888-6},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/HansonEC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/JaradatKHT15,
author = {Nour Jamal Jaradat and
Mohammad A. Khanfar and
Maha Habash and
Mutasem Omar Taha},
title = {Combining docking-based comparative intermolecular contacts analysis
and k-nearest neighbor correlation for the discovery of new check
point kinase 1 inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {6},
pages = {561--581},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9848-1},
doi = {10.1007/S10822-015-9848-1},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/JaradatKHT15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Jones15,
author = {Gareth Jones},
title = {Fitting and handling dose response data},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {1},
pages = {1--11},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9752-0},
doi = {10.1007/S10822-014-9752-0},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Jones15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KalinowskaFSR15,
author = {Barbara Kalinowska and
Piotr Fabian and
Katarzyna Stapor and
Irena Roterman},
title = {Statistical dictionaries for hypothetical in silico model of the early-stage
intermediate in protein folding},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {7},
pages = {609--618},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9839-2},
doi = {10.1007/S10822-015-9839-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KalinowskaFSR15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KangP15,
author = {Hyun{-}Jin Kang and
Hyun{-}Ju Park},
title = {In silico identification of novel ligands for G-quadruplex in the
c-MYC promoter},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {4},
pages = {339--348},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9826-z},
doi = {10.1007/S10822-014-9826-Z},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KangP15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KelemenFK15,
author = {{\'{A}}d{\'{a}}m A. Kelemen and
Gy{\"{o}}rgy G. Ferenczy and
Gy{\"{o}}rgy M. Keser{\"{u}}},
title = {A desirability function-based scoring scheme for selecting fragment-like
class {A} aminergic {GPCR} ligands},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {1},
pages = {59--66},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9804-5},
doi = {10.1007/S10822-014-9804-5},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KelemenFK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KelemenFK15a,
author = {{\'{A}}d{\'{a}}m A. Kelemen and
Gy{\"{o}}rgy G. Ferenczy and
Gy{\"{o}}rgy M. Keser{\"{u}}},
title = {Erratum to: {A} desirability function-based scoring scheme for selecting
fragment-like class {A} aminergic {GPCR} ligands},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {1},
pages = {67},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9812-5},
doi = {10.1007/S10822-014-9812-5},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KelemenFK15a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KlimovichM15,
author = {Pavel V. Klimovich and
David L. Mobley},
title = {A Python tool to set up relative free energy calculations in {GROMACS}},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {11},
pages = {1007--1014},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9873-0},
doi = {10.1007/S10822-015-9873-0},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KlimovichM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KlimovichSM15,
author = {Pavel V. Klimovich and
Michael R. Shirts and
David L. Mobley},
title = {Guidelines for the analysis of free energy calculations},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {5},
pages = {397--411},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9840-9},
doi = {10.1007/S10822-015-9840-9},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KlimovichSM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KoppisettyFLN15,
author = {Chaitanya A. K. Koppisetty and
Martin Frank and
Alexander Lyubartsev and
Per{-}Georg Nyholm},
title = {Binding energy calculations for hevein-carbohydrate interactions using
expanded ensemble molecular dynamics simulations},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {1},
pages = {13--21},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9792-5},
doi = {10.1007/S10822-014-9792-5},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KoppisettyFLN15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KramerCS15,
author = {Christian Kramer and
John D. Chodera and
Terry R. Stouch},
title = {Introduction to the special issue: Data Part 2: Experimental Data},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {9},
pages = {777},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9874-z},
doi = {10.1007/S10822-015-9874-Z},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KramerCS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KrimmerK15,
author = {Stefan G. Krimmer and
Gerhard Klebe},
title = {Thermodynamics of protein-ligand interactions as a reference for computational
analysis: how to assess accuracy, reliability and relevance of experimental
data},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {9},
pages = {867--883},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9867-y},
doi = {10.1007/S10822-015-9867-Y},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KrimmerK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LeonKDSB15,
author = {Antonio de la Vega de Le{\'{o}}n and
Shilva Kayastha and
Dilyana Dimova and
Thomas Schultz and
J{\"{u}}rgen Bajorath},
title = {Visualization of multi-property landscapes for compound selection
and optimization},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {8},
pages = {695--705},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9862-3},
doi = {10.1007/S10822-015-9862-3},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/LeonKDSB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LewisGHBB15,
author = {Stephanie N. Lewis and
Zulma Garcia and
Raquel Hontecillas and
Josep Bassaganya{-}Riera and
David R. Bevan},
title = {Pharmacophore modeling improves virtual screening for novel peroxisome
proliferator-activated receptor-gamma ligands},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {5},
pages = {421--439},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9831-x},
doi = {10.1007/S10822-015-9831-X},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/LewisGHBB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LiDBPCLHZB15,
author = {Yan Li and
Michel Delamar and
Patricia Busca and
Guillaume Prestat and
Laurent Le Corre and
Laurence Legeai{-}Mallet and
Rongjing Hu and
Ruisheng Zhang and
Florent Barbault},
title = {Molecular modeling study of the induced-fit effect on kinase inhibition:
the case of fibroblast growth factor receptor 3 {(FGFR3)}},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {7},
pages = {619--641},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9841-8},
doi = {10.1007/S10822-015-9841-8},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/LiDBPCLHZB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LiLD15,
author = {Yan Li and
Xiang Li and
Zigang Dong},
title = {Statistical analysis of {EGFR} structures' performance in virtual
screening},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {11},
pages = {1045--1055},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9877-9},
doi = {10.1007/S10822-015-9877-9},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/LiLD15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LindertTNBM15,
author = {Steffen Lindert and
Lorillee Tallorin and
Quynh G. Nguyen and
Michael D. Burkart and
James Andrew McCammon},
title = {In silico screening for Plasmodium falciparum enoyl-ACP reductase
inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {1},
pages = {79--87},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9806-3},
doi = {10.1007/S10822-014-9806-3},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/LindertTNBM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MartinC15,
author = {Eric Martin and
Eddie Cao},
title = {Euclidean chemical spaces from molecular fingerprints: Hamming distance
and Hempel's ravens},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {5},
pages = {387--395},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9819-y},
doi = {10.1007/S10822-014-9819-Y},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/MartinC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/McGannNE15,
author = {Mark McGann and
Anthony Nicholls and
Istvan J. Enyedy},
title = {The statistics of virtual screening and lead optimization},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {10},
pages = {923--936},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9861-4},
doi = {10.1007/S10822-015-9861-4},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/McGannNE15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MondalCCB15,
author = {Manas Mondal and
Devapriya Choudhury and
Jaydeb Chakrabarti and
Dhananjay Bhattacharyya},
title = {Role of indirect readout mechanism in {TATA} box binding protein-DNA
interaction},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {3},
pages = {283--295},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9828-x},
doi = {10.1007/S10822-014-9828-X},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/MondalCCB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MunizN15,
author = {Heloisa dos Santos Muniz and
Alessandro S. Nascimento},
title = {Ligand- and receptor-based docking with LiBELa},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {8},
pages = {713--723},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9856-1},
doi = {10.1007/S10822-015-9856-1},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/MunizN15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/NabuNOLILWP15,
author = {Sunanta Nabu and
Chanin Nantasenamat and
Wiwat Owasirikul and
Ratana Lawung and
Chartchalerm Isarankura{-}Na{-}Ayudhya and
Maris Lapins and
Jarl E. S. Wikberg and
Virapong Prachayasittikul},
title = {Proteochemometric model for predicting the inhibition of penicillin-binding
proteins},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {2},
pages = {127--141},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9809-0},
doi = {10.1007/S10822-014-9809-0},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/NabuNOLILWP15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/NiinivehmasSLRP15,
author = {Sanna P. Niinivehmas and
Kari Salokas and
Sakari L{\"{a}}tti and
Hannu Raunio and
Olli T. Pentik{\"{a}}inen},
title = {Ultrafast protein structure-based virtual screening with Panther},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {10},
pages = {989--1006},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9870-3},
doi = {10.1007/S10822-015-9870-3},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/NiinivehmasSLRP15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/NikolicMBMSCRMARM15,
author = {Katarina Nikolic and
Lazaros Mavridis and
Oscar M. Bautista{-}Aguilera and
Jos{\'{e}} Marco{-}Contelles and
Holger Stark and
Maria do Carmo Carreiras and
Ilaria Rossi and
Paola Massarelli and
Danica Agbaba and
Rona R. Ramsay and
John B. O. Mitchell},
title = {Predicting targets of compounds against neurological diseases using
cheminformatic methodology},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {2},
pages = {183--198},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9816-1},
doi = {10.1007/S10822-014-9816-1},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/NikolicMBMSCRMARM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/OgrizekTLSHMKJG15,
author = {Mitja Ogrizek and
Samo Turk and
Samo Lesnik and
Izidor Sosic and
Milan Hodoscek and
Bojana Mirkovic and
Janko Kos and
Dusanka Janezic and
Stanislav Gobec and
Janez Konc},
title = {Molecular dynamics to enhance structure-based virtual screening on
cathepsin {B}},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {8},
pages = {707--712},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9847-2},
doi = {10.1007/S10822-015-9847-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/OgrizekTLSHMKJG15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/PangYCSCLYZZAH15,
author = {Chunli Pang and
Hong{-}Bo Yuan and
Tianguang Cao and
Ji{-}Guo Su and
Ya{-}Fei Chen and
Hui Liu and
Hui Yu and
Hai{-}Ling Zhang and
Yong Zhan and
Hailong An and
Yue{-}Bin Han},
title = {Molecular simulation assisted identification of Ca2+ binding residues
in {TMEM16A}},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {11},
pages = {1035--1043},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9876-x},
doi = {10.1007/S10822-015-9876-X},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/PangYCSCLYZZAH15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/PaolettaSKHKHAS15,
author = {Silvia Paoletta and
Davide Sabbadin and
Ivar von K{\"{u}}gelgen and
Sonja Hinz and
Vsevolod Katritch and
Kristina Hoffmann and
Aliaa Abdelrahman and
Jens Stra{\ss}burger and
Younis Baqi and
Qiang Zhao and
Raymond C. Stevens and
Stefano Moro and
Christa E. M{\"{u}}ller and
Kenneth A. Jacobson},
title = {Modeling ligand recognition at the {P2Y12} receptor in light of X-ray
structural information},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {8},
pages = {737--756},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9858-z},
doi = {10.1007/S10822-015-9858-Z},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/PaolettaSKHKHAS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/PapadatosGHO15,
author = {George Papadatos and
Anna Gaulton and
Anne Hersey and
John P. Overington},
title = {Activity, assay and target data curation and quality in the ChEMBL
database},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {9},
pages = {885--896},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9860-5},
doi = {10.1007/S10822-015-9860-5},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/PapadatosGHO15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/PatilPGRGBNTS15,
author = {Sachin P. Patil and
Michael F. Pacitti and
Kevin S. Gilroy and
John C. Ruggiero and
Jonathan D. Griffin and
Joseph J. Butera and
Joseph M. Notarfrancesco and
Shawn Tran and
John W. Stoddart},
title = {Identification of antipsychotic drug fluspirilene as a potential p53-MDM2
inhibitor: a combined computational and experimental study},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {2},
pages = {155--163},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9811-6},
doi = {10.1007/S10822-014-9811-6},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/PatilPGRGBNTS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/PerdihHPBGKGSW15,
author = {Andrej Perdih and
Martina Hrast and
Kaja Pureber and
H{\'{e}}l{\`{e}}ne Barreteau and
Simona Golic Grdadolnik and
Darko Kocjan and
Stanislav Gobec and
Tomaz Solmajer and
Gerhard Wolber},
title = {Furan-based benzene mono- and dicarboxylic acid derivatives as multiple
inhibitors of the bacterial Mur ligases (MurC-MurF): experimental
and computational characterization},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {6},
pages = {541--560},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9843-6},
doi = {10.1007/S10822-015-9843-6},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/PerdihHPBGKGSW15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/PihanDTPLBD15,
author = {Emilie Pihan and
Roberto F. Delgadillo and
Michelle L. Tonkin and
Martine Pugni{\`{e}}re and
Maryse Lebrun and
Martin J. Boulanger and
Dominique Douguet},
title = {Computational and biophysical approaches to protein-protein interaction
inhibition of Plasmodium falciparum {AMA1/RON2} complex},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {6},
pages = {525--539},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9842-7},
doi = {10.1007/S10822-015-9842-7},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/PihanDTPLBD15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/RagnoBPWPHPK15,
author = {Rino Ragno and
Flavio Ballante and
Adele Pirolli and
Richard B. Wickersham III and
Alexandros Patsilinakos and
St{\'{e}}phanie Hesse and
Enrico Perspicace and
Gilbert Kirsch},
title = {Vascular endothelial growth factor receptor-2 {(VEGFR-2)} inhibitors:
development and validation of predictive 3-D {QSAR} models through
extensive ligand- and structure-based approaches},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {8},
pages = {757--776},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9859-y},
doi = {10.1007/S10822-015-9859-Y},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/RagnoBPWPHPK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/RoosHOPHGEN15,
author = {Katarina Roos and
Anders Hogner and
Derek Ogg and
Martin J. Packer and
Eva Hansson and
Kenneth L. Granberg and
Emma Evertsson and
Anneli Nordqvist},
title = {Predicting the relative binding affinity of mineralocorticoid receptor
antagonists by density functional methods},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {12},
pages = {1109--1122},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9880-1},
doi = {10.1007/S10822-015-9880-1},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/RoosHOPHGEN15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SaezV15,
author = {David Adrian Saez and
Esteban V{\"{o}}hringer{-}Martinez},
title = {A consistent S-Adenosylmethionine force field improved by dynamic
Hirshfeld-I atomic charges for biomolecular simulation},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {10},
pages = {951--961},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9864-1},
doi = {10.1007/S10822-015-9864-1},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SaezV15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Sahlin15,
author = {Ullrika Sahlin},
title = {Assessment of uncertainty in chemical models by Bayesian probabilities:
Why, when, how?},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {7},
pages = {583--594},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9822-3},
doi = {10.1007/S10822-014-9822-3},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Sahlin15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SangeethaMA15,
author = {Balasubramanian Sangeetha and
Muthukumaran Rajagopalan and
Amutha Ramaswamy},
title = {Structural dynamics of native and {V260E} mutant C-terminal domain
of {HIV-1} integrase},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {4},
pages = {371--385},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9830-y},
doi = {10.1007/S10822-015-9830-Y},
timestamp = {Tue, 26 Dec 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/SangeethaMA15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SantoshiMSSSJLK15,
author = {Seneha Santoshi and
Naresh Kumar Manchukonda and
Charu Suri and
Manya Sharma and
Balasubramanian Sridhar and
Silja Joseph and
Manu Lopus and
Srinivas Kantevari and
Iswar Baitharu and
Pradeep Kumar Naik},
title = {Rational design of biaryl pharmacophore inserted noscapine derivatives
as potent tubulin binding anticancer agents},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {3},
pages = {249--270},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9820-5},
doi = {10.1007/S10822-014-9820-5},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SantoshiMSSSJLK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SarvagallaSKSLHHC15,
author = {Sailu Sarvagalla and
Vivek Kumar Singh and
Yi{-}Yu Ke and
Hui{-}Yi Shiao and
Wen{-}Hsing Lin and
Hsing{-}Pang Hsieh and
John T. A. Hsu and
Mohane Selvaraj Coumar},
title = {Identification of ligand efficient, fragment-like hits from an {HTS}
library: structure-based virtual screening and docking investigations
of 2H- and 3H-pyrazolo tautomers for Aurora kinase {A} selectivity},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {1},
pages = {89--100},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9807-2},
doi = {10.1007/S10822-014-9807-2},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SarvagallaSKSLHHC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SchallerCDOHM15,
author = {Andrea Schaller and
Natalie K. Connors and
Mirjana Dimitrijev Dwyer and
Stefan A. Oelmeier and
J{\"{u}}rgen Hubbuch and
Anton P. J. Middelberg},
title = {Computational study of elements of stability of a four-helix bundle
protein biosurfactant},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {1},
pages = {47--58},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9803-6},
doi = {10.1007/S10822-014-9803-6},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SchallerCDOHM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SegallC15,
author = {Matthew D. Segall and
Edmund J. Champness},
title = {The challenges of making decisions using uncertain data},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {9},
pages = {809--816},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9855-2},
doi = {10.1007/S10822-015-9855-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SegallC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SgrignaniNCG15,
author = {Jacopo Sgrignani and
Beatrice Novati and
Giorgio Colombo and
Giovanni Grazioso},
title = {Covalent docking of selected boron-based serine beta-lactamase inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {5},
pages = {441--450},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9834-7},
doi = {10.1007/S10822-015-9834-7},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SgrignaniNCG15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SidorovGMVH15,
author = {Pavel Sidorov and
H{\'{e}}l{\'{e}}na A. Gaspar and
Gilles Marcou and
Alexandre Varnek and
Dragos Horvath},
title = {Mappability of drug-like space: towards a polypharmacologically competent
map of drug-relevant compounds},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {12},
pages = {1087--1108},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9882-z},
doi = {10.1007/S10822-015-9882-Z},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SidorovGMVH15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SitnikovZUVB15,
author = {Gleb V. Sitnikov and
Nelly I. Zhokhova and
Yury A. Ustynyuk and
Alexandre Varnek and
Igor I. Baskin},
title = {Continuous indicator fields: a novel universal type of molecular fields},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {3},
pages = {233--247},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9818-z},
doi = {10.1007/S10822-014-9818-Z},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SitnikovZUVB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SmithR15,
author = {Jennifer M. Smith and
Christopher N. Rowley},
title = {Automated computational screening of the thiol reactivity of substituted
alkenes},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {8},
pages = {725--735},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9857-0},
doi = {10.1007/S10822-015-9857-0},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SmithR15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/TsujiSK15,
author = {Motonori Tsuji and
Koichi Shudo and
Hiroyuki Kagechika},
title = {Docking simulations suggest that all-trans retinoic acid could bind
to retinoid {X} receptors},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {10},
pages = {975--988},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9869-9},
doi = {10.1007/S10822-015-9869-9},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/TsujiSK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/UnanYT15,
author = {Hulya Unan and
Ahmet Yildirim and
Mustafa Tekpinar},
title = {Opening mechanism of adenylate kinase can vary according to selected
molecular dynamics force field},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {7},
pages = {655--665},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9849-0},
doi = {10.1007/S10822-015-9849-0},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/UnanYT15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/VassJBPKT15,
author = {M{\'{a}}rton Vass and
Bal{\'{a}}zs J{\'{o}}j{\'{a}}rt and
Ferenc Bog{\'{a}}r and
G{\'{a}}bor Paragi and
Gy{\"{o}}rgy M. Keser{\"{u}} and
{\'{A}}kos Tarcsay},
title = {Dynamics and structural determinants of ligand recognition of the
5-HT6 receptor},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {12},
pages = {1137--1149},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9883-y},
doi = {10.1007/S10822-015-9883-Y},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/VassJBPKT15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ViscontiECE15,
author = {Alessia Visconti and
Giuseppe Ermondi and
Giulia Caron and
Roberto Esposito},
title = {Prediction and interpretation of the lipophilicity of small peptides},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {4},
pages = {361--370},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9829-4},
doi = {10.1007/S10822-015-9829-4},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/ViscontiECE15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/WaldmanFC15,
author = {Marvin Waldman and
Robert Fraczkiewicz and
Robert D. Clark},
title = {Tales from the war on error: the art and science of curating {QSAR}
data},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {9},
pages = {897--910},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9865-0},
doi = {10.1007/S10822-015-9865-0},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/WaldmanFC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/WangC15,
author = {Yeng{-}Tseng Wang and
Lea{-}Yea Chuang},
title = {Insight into the modified Ibalizumab-human {CD4} receptor interactions:
using a computational binding free energy approach},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {1},
pages = {69--78},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9805-4},
doi = {10.1007/S10822-014-9805-4},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/WangC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/WangGKPJZL15,
author = {Yu Wang and
Yanzhi Guo and
Qifan Kuang and
Xuemei Pu and
Yue Ji and
Zhihang Zhang and
Menglong Li},
title = {A comparative study of family-specific protein-ligand complex affinity
prediction based on random forest approach},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {4},
pages = {349--360},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9827-y},
doi = {10.1007/S10822-014-9827-Y},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/WangGKPJZL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Warr15,
author = {Wendy A. Warr},
title = {App-etite for change},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {4},
pages = {297--303},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9824-1},
doi = {10.1007/S10822-014-9824-1},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Warr15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Warr15a,
author = {Wendy A. Warr},
title = {Many InChIs and quite some feat},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {8},
pages = {681--694},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9854-3},
doi = {10.1007/S10822-015-9854-3},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Warr15a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/WatzigOSANEABEB15,
author = {Hermann W{\"{a}}tzig and
Imke Oltmann{-}Norden and
Franziska Steinicke and
Hassan A. Alhazmi and
Markus Nachbar and
Deia Abd El{-}Hady and
Hassan M. Albishri and
Knut Baumann and
Thomas E. Exner and
Frank M. Boeckler and
Sami El Deeb},
title = {Data quality in drug discovery: the role of analytical performance
in ligand binding assays},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {9},
pages = {847--865},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9851-6},
doi = {10.1007/S10822-015-9851-6},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/WatzigOSANEABEB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/WiniwarterMJCLP15,
author = {Susanne Winiwarter and
Brian Middleton and
Barry Jones and
Paul Courtney and
Bo Lindmark and
Ken M. Page and
Alan Clark and
Claire Landqvist},
title = {Time dependent analysis of assay comparability: a novel approach to
understand intra- and inter-site variability over time},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {9},
pages = {795--807},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9836-5},
doi = {10.1007/S10822-015-9836-5},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/WiniwarterMJCLP15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Wolf15,
author = {Romain M. Wolf},
title = {Extracting ligands from receptors by reversed targeted molecular dynamics},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {11},
pages = {1025--1034},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9863-2},
doi = {10.1007/S10822-015-9863-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Wolf15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZanithP15,
author = {Caroline C. Zanith and
Josefredo R. Pliego Jr.},
title = {Performance of the {SMD} and {SM8} models for predicting solvation
free energy of neutral solutes in methanol, dimethyl sulfoxide and
acetonitrile},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {3},
pages = {217--224},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9814-3},
doi = {10.1007/S10822-014-9814-3},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ZanithP15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZhangG15,
author = {Xueli Zhang and
Xuedong Gong},
title = {A simple, fast and convenient new method for predicting the stability
of nitro compounds},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {5},
pages = {471--483},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9837-4},
doi = {10.1007/S10822-015-9837-4},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ZhangG15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZhangVMB15,
author = {Bijun Zhang and
Martin Vogt and
Gerald M. Maggiora and
J{\"{u}}rgen Bajorath},
title = {Comparison of bioactive chemical space networks generated using substructure-
and fingerprint-based measures of molecular similarity},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {7},
pages = {595--608},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9852-5},
doi = {10.1007/S10822-015-9852-5},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ZhangVMB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZhangVMB15a,
author = {Bijun Zhang and
Martin Vogt and
Gerald M. Maggiora and
J{\"{u}}rgen Bajorath},
title = {Design of chemical space networks using a Tanimoto similarity variant
based upon maximum common substructures},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {10},
pages = {937--950},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9872-1},
doi = {10.1007/S10822-015-9872-1},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ZhangVMB15a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZhangVMB15b,
author = {Bijun Zhang and
Martin Vogt and
Gerald M. Maggiora and
J{\"{u}}rgen Bajorath},
title = {Erratum to: Design of chemical space networks using a Tanimoto similarity
variant based upon maximum common substructures},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {11},
pages = {1071--1072},
year = {2015},
url = {https://doi.org/10.1007/s10822-015-9879-7},
doi = {10.1007/S10822-015-9879-7},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ZhangVMB15b.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZwierzynaVMB15,
author = {Magdalena Zwierzyna and
Martin Vogt and
Gerald M. Maggiora and
J{\"{u}}rgen Bajorath},
title = {Design and characterization of chemical space networks for different
compound data sets},
journal = {J. Comput. Aided Mol. Des.},
volume = {29},
number = {2},
pages = {113--125},
year = {2015},
url = {https://doi.org/10.1007/s10822-014-9821-4},
doi = {10.1007/S10822-014-9821-4},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ZwierzynaVMB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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