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@article{DBLP:journals/jcamd/AgelisRRDAKVMM10,
  author       = {George Agelis and
                  Panagiota Roumelioti and
                  Amalia Resvani and
                  Serdar Durdagi and
                  Maria{-}Eleni Androutsou and
                  Konstantinos Kelaidonis and
                  Demetrios Vlahakos and
                  Thomas M. Mavromoustakos and
                  John Matsoukas},
  title        = {An efficient synthesis of a rationally designed 1, 5 disubstituted
                  imidazole AT\({}_{\mbox{1}}\) Angiotensin {II} receptor antagonist:
                  reorientation of imidazole pharmacophore groups in losartan reserves
                  high receptor affinity and confirms docking studies},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {9},
  pages        = {749--758},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9371-3},
  doi          = {10.1007/S10822-010-9371-3},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/AgelisRRDAKVMM10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/AiFC10,
  author       = {Rizi Ai and
                  M. Qaiser Fatmi and
                  Chia{-}en A. Chang},
  title        = {T-Analyst: a program for efficient analysis of protein conformational
                  changes by torsion angles},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {10},
  pages        = {819--827},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9376-y},
  doi          = {10.1007/S10822-010-9376-Y},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/AiFC10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/AliFAN10,
  author       = {Hamed I. Ali and
                  Takayuki Fujita and
                  Eiichi Akaho and
                  Tomohisa Nagamatsu},
  title        = {A comparative study of AutoDock and {PMF} scoring performances, and
                  {SAR} of 2-substituted pyrazolotriazolopyrimidines and 4-substituted
                  pyrazolopyrimidines as potent xanthine oxidase inhibitors},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {1},
  pages        = {57--75},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-009-9314-z},
  doi          = {10.1007/S10822-009-9314-Z},
  timestamp    = {Mon, 26 Oct 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcamd/AliFAN10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/AndradePFH10,
  author       = {Carolina Horta Andrade and
                  Kerly F. M. Pasqualoto and
                  Elizabeth I. Ferreira and
                  Anton J. Hopfinger},
  title        = {3D-Pharmacophore mapping of thymidine-based inhibitors of {TMPK} as
                  potential antituberculosis agents},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {2},
  pages        = {157--172},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9323-y},
  doi          = {10.1007/S10822-010-9323-Y},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/AndradePFH10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ArmstrongMFSMCR10,
  author       = {M. Stuart Armstrong and
                  Garrett M. Morris and
                  Paul W. Finn and
                  Raman Sharma and
                  Loris Moretti and
                  Richard I. Cooper and
                  W. Graham Richards},
  title        = {ElectroShape: fast molecular similarity calculations incorporating
                  shape, chirality and electrostatics},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {9},
  pages        = {789--801},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9374-0},
  doi          = {10.1007/S10822-010-9374-0},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/ArmstrongMFSMCR10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BaigKSG10,
  author       = {Mirza Saqib Baig and
                  Ashutosh Kumar and
                  Mohammad Imran Siddiqi and
                  Neena Goyal},
  title        = {Characterization of dipeptidylcarboxypeptidase of \emph{Leishmania
                  donovani}: a molecular model for structure based design of antileishmanials},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {1},
  pages        = {77--87},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-009-9315-y},
  doi          = {10.1007/S10822-009-9315-Y},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/BaigKSG10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BhattacharyaSHLLV10,
  author       = {Supriyo Bhattacharya and
                  Govindan Subramanian and
                  Spencer Hall and
                  Jianping Lin and
                  Abdelazize Laoui and
                  Nagarajan Vaidehi},
  title        = {Allosteric antagonist binding sites in class {B} GPCRs: corticotropin
                  receptor 1},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {8},
  pages        = {659--674},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9364-2},
  doi          = {10.1007/S10822-010-9364-2},
  timestamp    = {Mon, 26 Oct 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcamd/BhattacharyaSHLLV10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BrinkE10,
  author       = {Tim ten Brink and
                  Thomas E. Exner},
  title        = {pK\({}_{\mbox{a}}\) based protonation states and microspecies for
                  protein-ligand docking},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {11},
  pages        = {935--942},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9385-x},
  doi          = {10.1007/S10822-010-9385-X},
  timestamp    = {Mon, 05 Feb 2024 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcamd/BrinkE10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BrooijmansCH10,
  author       = {Natasja Brooijmans and
                  Jason B. Cross and
                  Christine Humblet},
  title        = {Biased retrieval of chemical series in receptor-based virtual screening},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {12},
  pages        = {1053--1062},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9394-9},
  doi          = {10.1007/S10822-010-9394-9},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/BrooijmansCH10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BrooijmansH10,
  author       = {Natasja Brooijmans and
                  Christine Humblet},
  title        = {Chemical space sampling by different scoring functions and crystal
                  structures},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {5},
  pages        = {433--447},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9356-2},
  doi          = {10.1007/S10822-010-9356-2},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/BrooijmansH10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/CardenasBCAML10,
  author       = {Constanza C{\'{a}}rdenas and
                  Axel Bidon{-}Chanal and
                  Pablo Conejeros and
                  Gloria Arenas and
                  Sergio Marshall and
                  F. Javier Luque},
  title        = {Molecular modeling of class {I} and {II} alleles of the major histocompatibility
                  complex in \emph{Salmo salar}},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {12},
  pages        = {1035--1051},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9387-8},
  doi          = {10.1007/S10822-010-9387-8},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/CardenasBCAML10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/CellanettiGWMP10,
  author       = {Marco Cellanetti and
                  Viswanath Gunda and
                  Li Wang and
                  Antonio Macchiarulo and
                  Roberto Pellicciari},
  title        = {Insights into the binding mode and mechanism of action of some atypical
                  retinoids as ligands of the small heterodimer partner {(SHP)}},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {11},
  pages        = {943--956},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9386-9},
  doi          = {10.1007/S10822-010-9386-9},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/CellanettiGWMP10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ChangZXL10,
  author       = {Liang Chang and
                  Changhai Zhou and
                  Man Xu and
                  Jing Liu},
  title        = {Interactions between anti-ErbB2 antibody {A21} and the ErbB2 extracellular
                  domain provide a basis for improving {A21} affinity},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {1},
  pages        = {37--47},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-009-9312-1},
  doi          = {10.1007/S10822-009-9312-1},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/ChangZXL10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ChungCCHC10,
  author       = {Jae Yoon Chung and
                  Hwan Won Chung and
                  Seung Joo Cho and
                  Jung{-}Mi Hah and
                  Art E. Cho},
  title        = {{QM/MM} based 3D {QSAR} models for potent B-Raf inhibitors},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {5},
  pages        = {385--397},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9337-5},
  doi          = {10.1007/S10822-010-9337-5},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/ChungCCHC10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Clark10,
  author       = {Timothy Clark},
  title        = {Tautomers and reference 3D-structures: the orphans of \emph{in silico}
                  drug design},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {6-7},
  pages        = {605--611},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9342-8},
  doi          = {10.1007/S10822-010-9342-8},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/Clark10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Cramer10,
  author       = {Richard D. Cramer},
  title        = {Tautomers and topomers: challenging the uncertainties of direct physicochemical
                  modeling},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {6-7},
  pages        = {617--620},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9330-z},
  doi          = {10.1007/S10822-010-9330-Z},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/Cramer10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Cruz-CabezaSP10,
  author       = {Aurora J. Cruz{-}Cabeza and
                  Adrian Schreyer and
                  William R. Pitt},
  title        = {Annular tautomerism: experimental observations and quantum mechanics
                  calculations},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {6-7},
  pages        = {575--586},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9345-5},
  doi          = {10.1007/S10822-010-9345-5},
  timestamp    = {Mon, 26 Oct 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcamd/Cruz-CabezaSP10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Cucurull-Sanchez10,
  author       = {Lourdes Cucurull{-}Sanchez},
  title        = {Successful identification of key chemical structure modifications
                  that lead to improved {ADME} profiles},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {5},
  pages        = {449--458},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9361-5},
  doi          = {10.1007/S10822-010-9361-5},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/Cucurull-Sanchez10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/DidziapetrisDSJ10,
  author       = {Remigijus Didziapetris and
                  Justas Dapkunas and
                  Andrius Sazonovas and
                  Pranas Japertas},
  title        = {Trainable structure-activity relationship model for virtual screening
                  of {CYP3A4} inhibition},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {11},
  pages        = {891--906},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9381-1},
  doi          = {10.1007/S10822-010-9381-1},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/DidziapetrisDSJ10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/EbrahimiKDE10,
  author       = {Ali Ebrahimi and
                  S. Mostafa Habibi Khorassani and
                  Hojat Delarami and
                  Hadi Esmaeeli},
  title        = {The effect of CH\({}_{\mbox{3}}\), {F} and NO\({}_{\mbox{2}}\) substituents
                  on the individual hydrogen bond energies in the adenine-thymine and
                  guanine-cytosine base pairs},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {5},
  pages        = {409--416},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9348-2},
  doi          = {10.1007/S10822-010-9348-2},
  timestamp    = {Thu, 20 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/EbrahimiKDE10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/EllingsonSN10,
  author       = {Benjamin A. Ellingson and
                  A. Geoffrey Skillman and
                  Anthony Nicholls},
  title        = {Analysis of {SM8} and Zap {TK} calculations and their geometric sensitivity},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {4},
  pages        = {335--342},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9355-3},
  doi          = {10.1007/S10822-010-9355-3},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/EllingsonSN10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/FrecerM10,
  author       = {Vladimir Frecer and
                  Stanislav Miertus},
  title        = {Design, structure-based focusing and in silico screening of combinatorial
                  library of peptidomimetic inhibitors of Dengue virus {NS2B-NS3} protease},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {3},
  pages        = {195--212},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9326-8},
  doi          = {10.1007/S10822-010-9326-8},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/FrecerM10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GardenZ10,
  author       = {Daniel P. Garden and
                  Boris S. Zhorov},
  title        = {Docking flexible ligands in proteins with a solvent exposure- and
                  distance-dependent dielectric function},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {2},
  pages        = {91--105},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-009-9317-9},
  doi          = {10.1007/S10822-009-9317-9},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/GardenZ10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GeballeSNGT10,
  author       = {Matthew T. Geballe and
                  A. Geoffrey Skillman and
                  Anthony Nicholls and
                  J. Peter Guthrie and
                  Peter J. Taylor},
  title        = {The {SAMPL2} blind prediction challenge: introduction and overview},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {4},
  pages        = {259--279},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9350-8},
  doi          = {10.1007/S10822-010-9350-8},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/GeballeSNGT10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GreenwoodCSS10,
  author       = {Jeremy R. Greenwood and
                  David Calkins and
                  Arron P. Sullivan and
                  John C. Shelley},
  title        = {Towards the comprehensive, rapid, and accurate prediction of the favorable
                  tautomeric states of drug-like molecules in aqueous solution},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {6-7},
  pages        = {591--604},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9349-1},
  doi          = {10.1007/S10822-010-9349-1},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/GreenwoodCSS10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GrigoryanKTA10,
  author       = {A. V. Grigoryan and
                  Irina Kufareva and
                  Maxim Totrov and
                  Ruben Abagyan},
  title        = {Spatial chemical distance based on atomic property fields},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {3},
  pages        = {173--182},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-009-9316-x},
  doi          = {10.1007/S10822-009-9316-X},
  timestamp    = {Wed, 07 Dec 2022 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcamd/GrigoryanKTA10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GruszczynskiOK10,
  author       = {Pawel Gruszczynski and
                  Michal Obuchowski and
                  Rajmund Kazmierkiewicz},
  title        = {Phosphorylation and ATP-binding induced conformational changes in
                  the PrkC, Ser/Thr kinase from \emph{B. subtilis}},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {9},
  pages        = {733--747},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9370-4},
  doi          = {10.1007/S10822-010-9370-4},
  timestamp    = {Thu, 14 Oct 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/GruszczynskiOK10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HaranczykG10,
  author       = {Maciej Haranczyk and
                  Maciej Gutowski},
  title        = {Combinatorial-computational-chemoinformatics (C\({}^{\mbox{3}}\))
                  approach to finding and analyzing low-energy tautomers},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {6-7},
  pages        = {627--638},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9344-6},
  doi          = {10.1007/S10822-010-9344-6},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/HaranczykG10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HazaiHDKMAHSFB10,
  author       = {Eszter Hazai and
                  Istvan Hazai and
                  Laszlo Demko and
                  Sandor Kovacs and
                  David Malik and
                  Peter Akli and
                  P{\'{e}}ter H{\'{a}}ri and
                  Julianna Szeman and
                  Eva Fenyvesi and
                  Edina Benes},
  title        = {Cyclodextrin knowledgebase a web-based service managing CD-ligand
                  complexation data},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {8},
  pages        = {713--717},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9368-y},
  doi          = {10.1007/S10822-010-9368-Y},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/HazaiHDKMAHSFB10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Henry10,
  author       = {Rodger F. Henry},
  title        = {The effects of tautomerism on the nature of molecules in the solid
                  state},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {6-7},
  pages        = {587--590},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9351-7},
  doi          = {10.1007/S10822-010-9351-7},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/Henry10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HuUDBDH10,
  author       = {Yongbo Hu and
                  Raymond J. Unwalla and
                  Rajiah Aldrin Denny and
                  Jack Bikker and
                  Li Di and
                  Christine Humblet},
  title        = {Development of {QSAR} models for microsomal stability: identification
                  of good and bad structural features for rat, human and mouse microsomal
                  stability},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {1},
  pages        = {23--35},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-009-9309-9},
  doi          = {10.1007/S10822-009-9309-9},
  timestamp    = {Thu, 04 Aug 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/HuUDBDH10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HuWLZ10,
  author       = {Guodong Hu and
                  Dunyou Wang and
                  Xinguo Liu and
                  Qinggang Zhang},
  title        = {A computational analysis of the binding model of {MDM2} with inhibitors},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {8},
  pages        = {687--697},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9366-0},
  doi          = {10.1007/S10822-010-9366-0},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/HuWLZ10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HussainMH10,
  author       = {Abrar Hussain and
                  James L. Melville and
                  Jonathan D. Hirst},
  title        = {Molecular docking and {QSAR} of aplyronine {A} and analogues: potent
                  inhibitors of actin},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {1},
  pages        = {1--15},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-009-9307-y},
  doi          = {10.1007/S10822-009-9307-Y},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/HussainMH10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Jain10,
  author       = {Ajay N. Jain},
  title        = {{QMOD:} physically meaningful {QSAR}},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {10},
  pages        = {865--878},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9379-8},
  doi          = {10.1007/S10822-010-9379-8},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/Jain10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/JangCSLTL10,
  author       = {Soonmin Jang and
                  Tse{-}Yu Chung and
                  Jungho Shin and
                  Kai{-}Lun Lin and
                  Jason T. C. Tzen and
                  Feng{-}Yin Li},
  title        = {Docking study of the precursor peptide of matoparan onto its putative
                  processing enzyme, dipeptidyl peptidase {IV:} a revisit to molecular
                  ticketing},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {3},
  pages        = {213--224},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9327-7},
  doi          = {10.1007/S10822-010-9327-7},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/JangCSLTL10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/JungKCKRSCKLC10,
  author       = {Eunkyoung Jung and
                  Junhyoung Kim and
                  Seung{-}Hoon Choi and
                  Minkyoung Kim and
                  Hokyoung Rhee and
                  Jae{-}Min Shin and
                  Kihang Choi and
                  Sang{-}Kee Kang and
                  Nam{-}Kyung Lee and
                  Yun{-}Jaie Choi},
  title        = {Artificial neural network study on organ-targeting peptides},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {1},
  pages        = {49--56},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-009-9313-0},
  doi          = {10.1007/S10822-009-9313-0},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/JungKCKRSCKLC10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KalidMFSBBSPTB10,
  author       = {Ori Kalid and
                  Martin Mense and
                  Sharon Fischman and
                  Alina Shitrit and
                  Hermann Bihler and
                  Efrat Ben{-}Zeev and
                  Nili Schutz and
                  Nicoletta Pedemonte and
                  Philip J. Thomas and
                  Robert J. Bridges},
  title        = {Small molecule correctors of F508del-CFTR discovered by structure-based
                  virtual screening},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {12},
  pages        = {971--991},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9390-0},
  doi          = {10.1007/S10822-010-9390-0},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/KalidMFSBBSPTB10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Karaman10,
  author       = {Rafik Karaman},
  title        = {Prodrugs of aza nucleosides based on proton transfer reaction},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {12},
  pages        = {961--970},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9389-6},
  doi          = {10.1007/S10822-010-9389-6},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/Karaman10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KastHGS10,
  author       = {Stefan M. Kast and
                  Jochen Heil and
                  Stefan G{\"{u}}ssregen and
                  K. Friedemann Schmidt},
  title        = {Prediction of tautomer ratios by embedded-cluster integral equation
                  theory},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {4},
  pages        = {343--353},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9340-x},
  doi          = {10.1007/S10822-010-9340-X},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/KastHGS10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KastHGS10a,
  author       = {Stefan M. Kast and
                  Jochen Heil and
                  Stefan G{\"{u}}ssregen and
                  K. Friedemann Schmidt},
  title        = {Erratum to: Prediction of tautomer ratios by embedded-cluster integral
                  equation theory},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {4},
  pages        = {355},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9360-6},
  doi          = {10.1007/S10822-010-9360-6},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/KastHGS10a.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KatritzkyHED10,
  author       = {Alan R. Katritzky and
                  C. Dennis Hall and
                  Bahaa El{-}Dien M. El{-}Gendy and
                  Bogdan Draghici},
  title        = {Tautomerism in drug discovery},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {6-7},
  pages        = {475--484},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9359-z},
  doi          = {10.1007/S10822-010-9359-Z},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/KatritzkyHED10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KlamtD10,
  author       = {Andreas Klamt and
                  Michael Diedenhofen},
  title        = {Blind prediction test of free energies of hydration with {COSMO-RS}},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {4},
  pages        = {357--360},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9354-4},
  doi          = {10.1007/S10822-010-9354-4},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/KlamtD10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KlamtD10a,
  author       = {Andreas Klamt and
                  Michael Diedenhofen},
  title        = {Some conclusions regarding the predictions of tautomeric equilibria
                  in solution based on the {SAMPL2} challenge},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {6-7},
  pages        = {621--625},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9332-x},
  doi          = {10.1007/S10822-010-9332-X},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/KlamtD10a.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KlimovichM10,
  author       = {Pavel V. Klimovich and
                  David L. Mobley},
  title        = {Predicting hydration free energies using all-atom molecular dynamics
                  simulations and multiple starting conformations},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {4},
  pages        = {307--316},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9343-7},
  doi          = {10.1007/S10822-010-9343-7},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/KlimovichM10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KoppisettyNSRLN10,
  author       = {Chaitanya A. K. Koppisetty and
                  Waqas Nasir and
                  Francesco Strino and
                  Gustaf E. Rydell and
                  G{\"{o}}ran Larson and
                  Per{-}Georg Nyholm},
  title        = {Computational studies on the interaction of ABO-active saccharides
                  with the norovirus {VA387} capsid protein can explain experimental
                  binding data},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {5},
  pages        = {423--431},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9353-5},
  doi          = {10.1007/S10822-010-9353-5},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/KoppisettyNSRLN10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LanXYCC10,
  author       = {Ping Lan and
                  Mei{-}Qi Xie and
                  Yue{-}Mei Yao and
                  Wan{-}Na Chen and
                  Wei{-}Min Chen},
  title        = {3D-QSAR studies and molecular docking on [5-(4-amino-1\emph{H}-benzoimidazol-2-yl)-furan-2-yl]-phosphonic
                  acid derivatives as fructose-1, 6-biphophatase inhibitors},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {12},
  pages        = {993--1008},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9391-z},
  doi          = {10.1007/S10822-010-9391-Z},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/LanXYCC10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LeeKJNKP10,
  author       = {Vannajan Sanghiran Lee and
                  Kanchanok Kodchakorn and
                  Jitrayut Jitonnom and
                  Piyarat Nimmanpipug and
                  Prachya Kongtawelert and
                  Bhusana Premanode},
  title        = {Influence of metal cofactors and water on the catalytic mechanism
                  of creatininase-creatinine in aqueous solution from molecular dynamics
                  simulation and quantum study},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {10},
  pages        = {879--886},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9380-2},
  doi          = {10.1007/S10822-010-9380-2},
  timestamp    = {Mon, 26 Oct 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcamd/LeeKJNKP10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LiewMY10,
  author       = {Chin Yee Liew and
                  Xiao Hua Ma and
                  Chun Wei Yap},
  title        = {Consensus model for identification of novel {PI3K} inhibitors in large
                  chemical library},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {2},
  pages        = {131--141},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9321-0},
  doi          = {10.1007/S10822-010-9321-0},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/LiewMY10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LongL10,
  author       = {William F. Long and
                  Paul Labute},
  title        = {Calibrative approaches to protein solubility modeling of a mutant
                  series using physicochemical descriptors},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {11},
  pages        = {907--916},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9383-z},
  doi          = {10.1007/S10822-010-9383-Z},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/LongL10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ManoharanVG10,
  author       = {Prabu Manoharan and
                  R. S. K. Vijayan and
                  Nanda Ghoshal},
  title        = {Rationalizing fragment based drug discovery for {BACE1:} insights
                  from FB-QSAR, FB-QSSR, multi objective {(MO-QSPR)} and {MIF} studies},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {10},
  pages        = {843--864},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9378-9},
  doi          = {10.1007/S10822-010-9378-9},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/ManoharanVG10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Martin10,
  author       = {Yvonne C. Martin},
  title        = {Overview of the perspectives devoted to tautomerism in molecular design},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {6-7},
  pages        = {473--474},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9357-1},
  doi          = {10.1007/S10822-010-9357-1},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/Martin10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Martin10a,
  author       = {Yvonne C. Martin},
  title        = {Tautomerism, Hammett sigma, and {QSAR}},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {6-7},
  pages        = {613--616},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9325-9},
  doi          = {10.1007/S10822-010-9325-9},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/Martin10a.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MartinS10,
  author       = {Yvonne C. Martin and
                  Terry R. Stouch},
  title        = {Call for papers: Symposium on Tautomers and Biology, American Chemical
                  Society National Meeting, Boston, MA, {USA} August 2010},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {2},
  pages        = {89--90},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9318-8},
  doi          = {10.1007/S10822-010-9318-8},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/MartinS10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MehrnejadKGD10,
  author       = {Faramarz Mehrnejad and
                  Mahmoud Khadem{-}Maaref and
                  Mohammad Mehdi Ghahremanpour and
                  Farahnoosh Doustdar},
  title        = {Mechanisms of amphipathic helical peptide denaturation by guanidinium
                  chloride and urea: a molecular dynamics simulation study},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {10},
  pages        = {829--841},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9377-x},
  doi          = {10.1007/S10822-010-9377-X},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/MehrnejadKGD10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MeunierT10,
  author       = {Alexandre Meunier and
                  Jean{-}Fran{\c{c}}ois Truchon},
  title        = {Predictions of hydration free energies from continuum solvent with
                  solute polarizable models: the {SAMPL2} blind challenge},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {4},
  pages        = {361--372},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9339-3},
  doi          = {10.1007/S10822-010-9339-3},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/MeunierT10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MichelE10,
  author       = {Julien Michel and
                  Jonathan W. Essex},
  title        = {Prediction of protein-ligand binding affinity by free energy simulations:
                  assumptions, pitfalls and expectations},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {8},
  pages        = {639--658},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9363-3},
  doi          = {10.1007/S10822-010-9363-3},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/MichelE10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MouchlisMK10,
  author       = {Varnavas D. Mouchlis and
                  Thomas M. Mavromoustakos and
                  George Kokotos},
  title        = {Design of new secreted phospholipase A\({}_{\mbox{2}}\) inhibitors
                  based on docking calculations by modifying the pharmacophore segments
                  of the {FPL67047XX} inhibitor},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {2},
  pages        = {107--115},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9319-7},
  doi          = {10.1007/S10822-010-9319-7},
  timestamp    = {Mon, 26 Oct 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcamd/MouchlisMK10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MurumkarZY10,
  author       = {Prashant Revan Murumkar and
                  Vishal Prakash Zambre and
                  Mange Ram Yadav},
  title        = {Development of predictive pharmacophore model for in silico screening,
                  and 3D {QSAR} CoMFA and CoMSIA studies for lead optimization, for
                  designing of potent tumor necrosis factor alpha converting enzyme
                  inhibitors},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {2},
  pages        = {143--156},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9322-z},
  doi          = {10.1007/S10822-010-9322-Z},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/MurumkarZY10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/NevesSM10,
  author       = {Marco A. C. Neves and
                  S{\'{e}}rgio Sim{\~{o}}es and
                  M. Luisa S{\'{a}} e Melo},
  title        = {Ligand-guided optimization of {CXCR4} homology models for virtual
                  screening using a multiple chemotype approach},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {12},
  pages        = {1023--1033},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9393-x},
  doi          = {10.1007/S10822-010-9393-X},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/NevesSM10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/NichollsWG10,
  author       = {Anthony Nicholls and
                  Stanislaw Wlodek and
                  J. Andrew Grant},
  title        = {{SAMPL2} and continuum modeling},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {4},
  pages        = {293--306},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9334-8},
  doi          = {10.1007/S10822-010-9334-8},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/NichollsWG10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/NicolottiGMCLPC10,
  author       = {Orazio Nicolotti and
                  Ilenia Giangreco and
                  Teresa Fabiola Miscioscia and
                  Marino Convertino and
                  Francesco Leonetti and
                  Leonardo Pisani and
                  Angelo Carotti},
  title        = {Screening of benzamidine-based thrombin inhibitors via a linear interaction
                  energy in continuum electrostatics model},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {2},
  pages        = {117--129},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9320-1},
  doi          = {10.1007/S10822-010-9320-1},
  timestamp    = {Wed, 18 Aug 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/NicolottiGMCLPC10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/OkamotoTK10,
  author       = {Yuko Okamoto and
                  Toshimasa Tanaka and
                  Hironori Kokubo},
  title        = {Dependency of ligand free energy landscapes on charge parameters and
                  solvent models},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {8},
  pages        = {699--712},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9367-z},
  doi          = {10.1007/S10822-010-9367-Z},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/OkamotoTK10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/PanekWJN10,
  author       = {Jaroslaw J. Panek and
                  Thomas R. Ward and
                  Aneta Jezierska{-}Mazzarello and
                  Marjana Novic},
  title        = {Flexibility of a biotinylated ligand in artificial metalloenzymes
                  based on streptavidin - an insight from molecular dynamics simulations
                  with classical and ab initio force fields},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {9},
  pages        = {719--732},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9369-x},
  doi          = {10.1007/S10822-010-9369-X},
  timestamp    = {Fri, 09 Apr 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/PanekWJN10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ParkKA10,
  author       = {So{-}Jung Park and
                  Irina Kufareva and
                  Ruben Abagyan},
  title        = {Improved docking, screening and selectivity prediction for small molecule
                  nuclear receptor modulators using conformational ensembles},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {5},
  pages        = {459--471},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9362-4},
  doi          = {10.1007/S10822-010-9362-4},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/ParkKA10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Porter10,
  author       = {William R. Porter},
  title        = {Warfarin: history, tautomerism and activity},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {6-7},
  pages        = {553--573},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9335-7},
  doi          = {10.1007/S10822-010-9335-7},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/Porter10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/PurisimaCS10,
  author       = {Enrico O. Purisima and
                  Christopher R. Corbeil and
                  Traian Sulea},
  title        = {Rapid prediction of solvation free energy. 3. Application to the {SAMPL2}
                  challenge},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {4},
  pages        = {373--383},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9341-9},
  doi          = {10.1007/S10822-010-9341-9},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/PurisimaCS10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/RibeiroMCT10,
  author       = {Raphael F. Ribeiro and
                  Aleksandr V. Marenich and
                  Christopher J. Cramer and
                  Donald G. Truhlar},
  title        = {Prediction of {SAMPL2} aqueous solvation free energies and tautomeric
                  ratios using the SM8, SM8AD, and {SMD} solvation models},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {4},
  pages        = {317--333},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9333-9},
  doi          = {10.1007/S10822-010-9333-9},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/RibeiroMCT10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/RinnanCE10,
  author       = {{\AA}smund Rinnan and
                  Niels Johan Christensen and
                  S{\o}ren Balling Engelsen},
  title        = {How the energy evaluation method used in the geometry optimization
                  step affect the quality of the subsequent {QSAR/QSPR} models},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {1},
  pages        = {17--22},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-009-9308-x},
  doi          = {10.1007/S10822-009-9308-X},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/RinnanCE10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/RioSPDFPCFR10,
  author       = {Alberto Del Rio and
                  Miriam Sgobba and
                  Marco Daniele Parenti and
                  Gianluca Degliesposti and
                  Rosetta Forestiero and
                  Claudia Percivalle and
                  Pier Franco Conte and
                  Mauro Freccero and
                  Giulio Rastelli},
  title        = {A computational workflow for the design of irreversible inhibitors
                  of protein kinases},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {3},
  pages        = {183--194},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9324-x},
  doi          = {10.1007/S10822-010-9324-X},
  timestamp    = {Sun, 02 Oct 2022 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/RioSPDFPCFR10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SalumV10,
  author       = {L{\'{\i}}via Barros Salum and
                  Napole{\~{a}}o Fonseca Valadares},
  title        = {Fragment-guided approach to incorporating structural information into
                  a CoMFA study: {BACE-1} as an example},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {10},
  pages        = {803--817},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9375-z},
  doi          = {10.1007/S10822-010-9375-Z},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/SalumV10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Sayle10,
  author       = {Roger A. Sayle},
  title        = {So you think you understand tautomerism?},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {6-7},
  pages        = {485--496},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9329-5},
  doi          = {10.1007/S10822-010-9329-5},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/Sayle10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SeeligerG10,
  author       = {Daniel Seeliger and
                  Bert L. de Groot},
  title        = {Ligand docking and binding site analysis with PyMOL and Autodock/Vina},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {5},
  pages        = {417--422},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9352-6},
  doi          = {10.1007/S10822-010-9352-6},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/SeeligerG10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SegallC10,
  author       = {Matthew D. Segall and
                  Andrew Chadwick},
  title        = {Making priors a priority},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {12},
  pages        = {957--960},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9388-7},
  doi          = {10.1007/S10822-010-9388-7},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/SegallC10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SitzmannIN10,
  author       = {Markus Sitzmann and
                  Wolf{-}Dietrich Ihlenfeldt and
                  Marc C. Nicklaus},
  title        = {Tautomerism in large databases},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {6-7},
  pages        = {521--551},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9346-4},
  doi          = {10.1007/S10822-010-9346-4},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/SitzmannIN10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SkillmanGN10,
  author       = {A. Geoffrey Skillman and
                  Matthew T. Geballe and
                  Anthony Nicholls},
  title        = {{SAMPL2} challenge: prediction of solvation energies and tautomer
                  ratios},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {4},
  pages        = {257--258},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9358-0},
  doi          = {10.1007/S10822-010-9358-0},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/SkillmanGN10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SoterasOL10,
  author       = {Ignacio Soteras and
                  Modesto Orozco and
                  F. Javier Luque},
  title        = {Performance of the {IEF-MST} solvation continuum model in the {SAMPL2}
                  blind test prediction of hydration and tautomerization free energies},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {4},
  pages        = {281--291},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9331-y},
  doi          = {10.1007/S10822-010-9331-Y},
  timestamp    = {Mon, 26 Oct 2020 00:00:00 +0100},
  biburl       = {https://dblp.org/rec/journals/jcamd/SoterasOL10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/StrasserW10,
  author       = {Andrea Stra{\ss}er and
                  Hans{-}Joachim Wittmann},
  title        = {In silico analysis of the histaprodifen induced activation pathway
                  of the guinea-pig histamine H\({}_{\mbox{1}}\)-receptor},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {9},
  pages        = {759--769},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9372-2},
  doi          = {10.1007/S10822-010-9372-2},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/StrasserW10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/StrinoLKNG10,
  author       = {Francesco Strino and
                  Jenn{-}Huei Lii and
                  Chaitanya A. K. Koppisetty and
                  Per{-}Georg Nyholm and
                  Hans{-}Joachim Gabius},
  title        = {Selenoglycosides in silico: ab initio-derived reparameterization of
                  MM4, conformational analysis using histo-blood group {ABH} antigens
                  and lectin docking as indication for potential of bioactivity},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {12},
  pages        = {1009--1021},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9392-y},
  doi          = {10.1007/S10822-010-9392-Y},
  timestamp    = {Sat, 30 May 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/StrinoLKNG10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/TarcsayKK10,
  author       = {{\'{A}}kos Tarcsay and
                  Robert Kiss and
                  Gy{\"{o}}rgy M. Keser{\"{u}}},
  title        = {Site of metabolism prediction on cytochrome {P450} 2C9: a knowledge-based
                  docking approach},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {5},
  pages        = {399--408},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9347-3},
  doi          = {10.1007/S10822-010-9347-3},
  timestamp    = {Thu, 14 Oct 2021 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/TarcsayKK10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/TranKLBAS10,
  author       = {Tran Trung Tran and
                  Christina Kulis and
                  Steven M. Long and
                  Darryn E. Bryant and
                  Peter Adams and
                  Mark L. Smythe},
  title        = {Defining scaffold geometries for interacting with proteins: geometrical
                  classification of secondary structure linking regions},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {11},
  pages        = {917--934},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9384-y},
  doi          = {10.1007/S10822-010-9384-Y},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/TranKLBAS10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/UnwallaCSSLKH10,
  author       = {Raymond J. Unwalla and
                  Jason B. Cross and
                  Sumeet Salaniwal and
                  Adam D. Shilling and
                  Louis Leung and
                  John Kao and
                  Christine Humblet},
  title        = {Using a homology model of cytochrome {P450} 2D6 to predict substrate
                  site of metabolism},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {3},
  pages        = {237--256},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9336-6},
  doi          = {10.1007/S10822-010-9336-6},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/UnwallaCSSLKH10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/VistoliPMT10,
  author       = {Giulio Vistoli and
                  Alessandro Pedretti and
                  Angelica Mazzolari and
                  Bernard Testa},
  title        = {Homology modeling and metabolism prediction of human carboxylesterase-2
                  using docking analyses by \emph{GriDock}: a parallelized tool based
                  on AutoDock 4.0},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {9},
  pages        = {771--787},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9373-1},
  doi          = {10.1007/S10822-010-9373-1},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/VistoliPMT10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Warr10,
  author       = {Wendy A. Warr},
  title        = {Tautomerism in chemical information management systems},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {6-7},
  pages        = {497--520},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9338-4},
  doi          = {10.1007/S10822-010-9338-4},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/Warr10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Warr10a,
  author       = {Wendy A. Warr},
  title        = {Collaboration, competition, validation and plans for the future -
                  An interview with Gerard Kleywegt, Head of the Protein Data Bank in
                  Europe},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {11},
  pages        = {887--890},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9382-0},
  doi          = {10.1007/S10822-010-9382-0},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/Warr10a.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/YongyeBM10,
  author       = {Austin B. Yongye and
                  Andreas Bender and
                  Karina Mart{\'{\i}}nez{-}Mayorga},
  title        = {Dynamic clustering threshold reduces conformer ensemble size while
                  maintaining a biologically relevant ensemble},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {8},
  pages        = {675--686},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9365-1},
  doi          = {10.1007/S10822-010-9365-1},
  timestamp    = {Thu, 16 Apr 2020 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/YongyeBM10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/YongyeGNHM10,
  author       = {Austin B. Yongye and
                  Marc A. Giulianotti and
                  Adel Nefzi and
                  Richard A. Houghten and
                  Karina Mart{\'{\i}}nez{-}Mayorga},
  title        = {Conformational landscape of platinum(II)-tetraamine complexes: {DFT}
                  and {NBO} studies},
  journal      = {J. Comput. Aided Mol. Des.},
  volume       = {24},
  number       = {3},
  pages        = {225--235},
  year         = {2010},
  url          = {https://doi.org/10.1007/s10822-010-9328-6},
  doi          = {10.1007/S10822-010-9328-6},
  timestamp    = {Sat, 30 Sep 2023 01:00:00 +0200},
  biburl       = {https://dblp.org/rec/journals/jcamd/YongyeGNHM10.bib},
  bibsource    = {dblp computer science bibliography, https://dblp.org}
}
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