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@article{DBLP:journals/jcamd/AlamN09,
author = {Md. Afroz Alam and
Pradeep Kumar Naik},
title = {Molecular modelling evaluation of the cytotoxic activity of podophyllotoxin
analogues},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {4},
pages = {209--225},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9252-1},
doi = {10.1007/S10822-008-9252-1},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/AlamN09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ArborM09,
author = {Sage Arbor and
Garland R. Marshall},
title = {A virtual library of constrained cyclic tetrapeptides that mimics
all four side-chain orientations for over half the reverse turns in
the protein data bank},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {2},
pages = {87--95},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9241-4},
doi = {10.1007/S10822-008-9241-4},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ArborM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ArifHW09,
author = {Shereena M. Arif and
John D. Holliday and
Peter Willett},
title = {Analysis and use of fragment-occurrence data in similarity-based virtual
screening},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {9},
pages = {655--668},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9285-0},
doi = {10.1007/S10822-009-9285-0},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ArifHW09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BandyopadhyayHPSWT09,
author = {Deepak Bandyopadhyay and
Jun Huan and
Jan F. Prins and
Jack Snoeyink and
Wei Wang and
Alexander Tropsha},
title = {Identification of family-specific residue packing motifs and their
use for structure-based protein function prediction: I. Method development},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {11},
pages = {773--784},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9273-4},
doi = {10.1007/S10822-009-9273-4},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BandyopadhyayHPSWT09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BandyopadhyayHPSWT09a,
author = {Deepak Bandyopadhyay and
Jun Huan and
Jan F. Prins and
Jack Snoeyink and
Wei Wang and
Alexander Tropsha},
title = {Identification of family-specific residue packing motifs and their
use for structure-based protein function prediction: {II.} Case studies
and applications},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {11},
pages = {785--797},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9277-0},
doi = {10.1007/S10822-009-9277-0},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BandyopadhyayHPSWT09a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BaydenFSK09,
author = {Alexander S. Bayden and
Micaela Fornabaio and
J. Neel Scarsdale and
Glen E. Kellogg},
title = {Web application for studying the free energy of binding and protonation
states of protein-ligand complexes based on {HINT}},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {9},
pages = {621--632},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9270-7},
doi = {10.1007/S10822-009-9270-7},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BaydenFSK09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BlombergCKK09,
author = {Niklas Blomberg and
David A. Cosgrove and
Peter W. Kenny and
Karin Kolmodin},
title = {Design of compound libraries for fragment screening},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {8},
pages = {513--525},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9264-5},
doi = {10.1007/S10822-009-9264-5},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BlombergCKK09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BowmanM09,
author = {Anna L. Bowman and
Alexandros Makriyannis},
title = {Refined homology model of monoacylglycerol lipase: toward a selective
inhibitor},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {11},
pages = {799--806},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9289-9},
doi = {10.1007/S10822-009-9289-9},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BowmanM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/CarreraGA09,
author = {Gon{\c{c}}alo V. S. M. Carrera and
Sunil Gupta and
Jo{\~{a}}o Aires{-}de{-}Sousa},
title = {Machine learning of chemical reactivity from databases of organic
reactions},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {7},
pages = {419--429},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9275-2},
doi = {10.1007/S10822-009-9275-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/CarreraGA09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ChenCJ09,
author = {Quan Chen and
Wei Cui and
Mingjuan Ji},
title = {Studies of chirality effect of 4-(phenylamino)-pyrrolo[2, 1-f][1,
2, 4]triazine on p38alpha by molecular dynamics simulations and free
energy calculations},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {10},
pages = {737--745},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9298-8},
doi = {10.1007/S10822-009-9298-8},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ChenCJ09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ChenH09,
author = {I{-}Jen Chen and
Roderick E. Hubbard},
title = {Lessons for fragment library design: analysis of output from multiple
screening campaigns},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {8},
pages = {603--620},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9280-5},
doi = {10.1007/S10822-009-9280-5},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ChenH09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/CincillaVP09,
author = {Giovanni Cincilla and
David Vidal and
Miquel Pons},
title = {An improved scoring function for suboptimal polar ligand complexes},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {3},
pages = {143--152},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9246-z},
doi = {10.1007/S10822-008-9246-Z},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/CincillaVP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ClarkA09,
author = {Robert D. Clark and
Edmond J. Abrahamian},
title = {Using a staged multi-objective optimization approach to find selective
pharmacophore models},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {11},
pages = {765--771},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9227-2},
doi = {10.1007/S10822-008-9227-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ClarkA09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/CostanziTHJ09,
author = {Stefano Costanzi and
Irina G. Tikhonova and
T. Kendall Harden and
Kenneth A. Jacobson},
title = {Ligand and structure-based methodologies for the prediction of the
activity of {G} protein-coupled receptor ligands},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {11},
pages = {747--754},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9218-3},
doi = {10.1007/S10822-008-9218-3},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/CostanziTHJ09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/EspositoEC09,
author = {Roberto Esposito and
Giuseppe Ermondi and
Giulia Caron},
title = {OpenCDLig: a free web application for sharing resources about cyclodextrin/ligand
complexes},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {9},
pages = {669--675},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9290-3},
doi = {10.1007/S10822-009-9290-3},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/EspositoEC09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/EyrischH09,
author = {Susanne Eyrisch and
Volkhard Helms},
title = {What induces pocket openings on protein surface patches involved in
protein-protein interactions?},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {2},
pages = {73--86},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9239-y},
doi = {10.1007/S10822-008-9239-Y},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/EyrischH09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/FenuTBSGNMS09,
author = {Luca A. Fenu and
Ard Teisman and
Stefan S. De Buck and
Vikash K. Sinha and
Ron A. H. J. Gilissen and
Marjoleen J. M. A. Nijsen and
Claire E. Mackie and
Wendy E. Sanderson},
title = {Cardio-vascular safety beyond hERG: \emph{in silico} modelling of
a guinea pig right atrium assay},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {12},
pages = {883--895},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9306-z},
doi = {10.1007/S10822-009-9306-Z},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/FenuTBSGNMS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GaoL09,
author = {Jun Gao and
Zhijun Li},
title = {Conserved network properties of helical membrane protein structures
and its implication for improving membrane protein homology modeling
at the twilight zone},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {11},
pages = {755--763},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9220-9},
doi = {10.1007/S10822-008-9220-9},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/GaoL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Gil-RedondoEMHSO09,
author = {Rub{\'{e}}n Gil{-}Redondo and
Jorge Estrada and
Antonio Morreale and
Fernando Herranz and
Javier Sancho and
Angel R. Ortiz},
title = {{VSDMIP:} virtual screening data management on an integrated platform},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {3},
pages = {171--184},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9249-9},
doi = {10.1007/S10822-008-9249-9},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Gil-RedondoEMHSO09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GozalbesMCP09,
author = {Rafael Gozalbes and
Silvia Mosul{\'{e}}n and
Rodrigo J. Carbajo and
Antonio Pineda{-}Lucena},
title = {Development and {NMR} validation of minimal pharmacophore hypotheses
for the generation of fragment libraries enriched in heparanase inhibitors},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {8},
pages = {555--569},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9269-0},
doi = {10.1007/S10822-009-9269-0},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/GozalbesMCP09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GuharoyC09,
author = {Mainak Guharoy and
Pinak Chakrabarti},
title = {Empirical estimation of the energetic contribution of individual interface
residues in structures of protein-protein complexes},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {9},
pages = {645--654},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9282-3},
doi = {10.1007/S10822-009-9282-3},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/GuharoyC09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GuptaGS09,
author = {Anvita Gupta and
Arun Kumar Gupta and
Kothandaraman Seshadri},
title = {Structural models in the assessment of protein druggability based
on {HTS} data},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {8},
pages = {583--592},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9279-y},
doi = {10.1007/S10822-009-9279-Y},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/GuptaGS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/JabourH09,
author = {Salih Jabour and
Mazen Y. Hamed},
title = {Binding of the Zn\({}^{\mbox{2+}}\) ion to ferric uptake regulation
protein from \emph{E. coli} and the competition with Fe\({}^{\mbox{2+}}\)
binding: a molecular modeling study of the effect on {DNA} binding
and conformational changes of Fur},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {4},
pages = {199--208},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9251-2},
doi = {10.1007/S10822-008-9251-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/JabourH09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Jain09,
author = {Ajay N. Jain},
title = {Effects of protein conformation in docking: improved pose prediction
through protein pocket adaptation},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {6},
pages = {355--374},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9266-3},
doi = {10.1007/S10822-009-9266-3},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Jain09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Joseph-McCarthy09,
author = {Diane Joseph{-}McCarthy},
title = {Challenges of fragment screening},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {8},
pages = {449--451},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9293-0},
doi = {10.1007/S10822-009-9293-0},
timestamp = {Fri, 22 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/Joseph-McCarthy09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KangLJW09,
author = {Ling Kang and
Honglin Li and
Hualiang Jiang and
Xicheng Wang},
title = {An improved adaptive genetic algorithm for protein-ligand docking},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {1},
pages = {1--12},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9232-5},
doi = {10.1007/S10822-008-9232-5},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KangLJW09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KaurT09,
author = {Kirandeep Kaur and
Tanaji T. Talele},
title = {Structure-based CoMFA and CoMSIA study of indolinone inhibitors of
{PDK1}},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {1},
pages = {25--36},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9235-2},
doi = {10.1007/S10822-008-9235-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KaurT09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KawatkarWCJ09,
author = {Sameer Kawatkar and
Hongming Wang and
Ryszard Czerminski and
Diane Joseph{-}McCarthy},
title = {Virtual fragment screening: an exploration of various docking and
scoring protocols for fragments using Glide},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {8},
pages = {527--539},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9281-4},
doi = {10.1007/S10822-009-9281-4},
timestamp = {Fri, 22 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/KawatkarWCJ09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KnappOFS09,
author = {Bernhard Knapp and
Ulrich Omasits and
Sophie Frantal and
Wolfgang Schreiner},
title = {A critical cross-validation of high throughput structural binding
prediction methods for pMHC},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {5},
pages = {301--307},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9259-2},
doi = {10.1007/S10822-009-9259-2},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KnappOFS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KongstedR09,
author = {Jacob Kongsted and
Ulf Ryde},
title = {An improved method to predict the entropy term with the {MM/PBSA}
approach},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {2},
pages = {63--71},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9238-z},
doi = {10.1007/S10822-008-9238-Z},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KongstedR09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KongstedSR09,
author = {Jacob Kongsted and
P{\"{a}}r S{\"{o}}derhjelm and
Ulf Ryde},
title = {How accurate are continuum solvation models for drug-like molecules?},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {7},
pages = {395--409},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9271-6},
doi = {10.1007/S10822-009-9271-6},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KongstedSR09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/KruegerWS09,
author = {Bjoern A. Krueger and
Tanja Weil and
Gisbert Schneider},
title = {Comparative virtual screening and novelty detection for NMDA-Glycine\({}_{\mbox{B}}\)
antagonists},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {12},
pages = {869--881},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9304-1},
doi = {10.1007/S10822-009-9304-1},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/KruegerWS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LandonLHJCOKBCBVPR09,
author = {Melissa R. Landon and
Raquel L. Lieberman and
Quyen Q. Hoang and
Shulin Ju and
Jose M. M. Caaveiro and
Susan D. Orwig and
Dima Kozakov and
Ryan Brenke and
Gwo{-}Yu Chuang and
Dmitri Beglov and
Sandor Vajda and
Gregory A. Petsko and
Dagmar Ringe},
title = {Detection of ligand binding hot spots on protein surfaces via fragment-based
methods: application to {DJ-1} and glucocerebrosidase},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {8},
pages = {491--500},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9283-2},
doi = {10.1007/S10822-009-9283-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/LandonLHJCOKBCBVPR09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LawBBHGAFCHW09,
author = {Richard Law and
Oliver Barker and
John J. Barker and
Thomas Hesterkamp and
Robert Godemann and
Ole Andersen and
Tara Fryatt and
Steve Courtney and
Dave Hallett and
Mark Whittaker},
title = {The multiple roles of computational chemistry in fragment-based drug
design},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {8},
pages = {459--473},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9284-1},
doi = {10.1007/S10822-009-9284-1},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/LawBBHGAFCHW09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LewisC09,
author = {Mark L. Lewis and
Lourdes Cucurull{-}Sanchez},
title = {Structural pairwise comparisons of {HLM} stability of phenyl derivatives:
Introduction of the Pfizer metabolism index {(PMI)} and metabolism-lipophilicity
efficiency {(MLE)}},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {2},
pages = {97--103},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9242-3},
doi = {10.1007/S10822-008-9242-3},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/LewisC09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LiuKJW09,
author = {Xin Liu and
Ming Kai and
Lian Jin and
Rui Wang},
title = {Computational study of the heterodimerization between {\(\mathrm{\mu}\)}
and delta receptors},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {6},
pages = {321--332},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9262-7},
doi = {10.1007/S10822-009-9262-7},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/LiuKJW09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LiuXH09,
author = {Xiaoqing Liu and
Zhilong Xiu and
Ce Hao},
title = {Drug-resistant molecular mechanism of CRF01{\_}AE {HIV-1} protease
due to {V82F} mutation},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {5},
pages = {261--272},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9256-x},
doi = {10.1007/S10822-008-9256-X},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/LiuXH09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LovingSS09,
author = {Kathryn Loving and
Noeris K. Salam and
Woody Sherman},
title = {Energetic analysis of fragment docking and application to structure-based
pharmacophore hypothesis generation},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {8},
pages = {541--554},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9268-1},
doi = {10.1007/S10822-009-9268-1},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/LovingSS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/MaitaradKVVYH09,
author = {Phornphimon Maitarad and
Sumalee Kamchonwongpaisan and
Jarunee Vanichtanankul and
Tirayut Vilaivan and
Yongyuth Yuthavong and
Supa Hannongbua},
title = {Interactions between cycloguanil derivatives and wild type and resistance-associated
mutant \emph{Plasmodium falciparum} dihydrofolate reductases},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {4},
pages = {241--252},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9254-z},
doi = {10.1007/S10822-008-9254-Z},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/MaitaradKVVYH09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Martin09,
author = {Yvonne C. Martin},
title = {Let's not forget tautomers},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {10},
pages = {693--704},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9303-2},
doi = {10.1007/S10822-009-9303-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Martin09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/NakaoFSA09,
author = {Kazuya Nakao and
Masaaki Fujikawa and
Ryo Shimizu and
Miki Akamatsu},
title = {{QSAR} application for the prediction of compound permeability with
\emph{in silico} descriptors in practical use},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {5},
pages = {309--319},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9261-8},
doi = {10.1007/S10822-009-9261-8},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/NakaoFSA09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/NeumannRMH09,
author = {Lars Neumann and
Allegra Ritscher and
Gerhard M{\"{u}}ller and
Doris Hafenbradl},
title = {Fragment-based lead generation: identification of seed fragments by
a highly efficient fragment screening technology},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {8},
pages = {501--511},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9288-x},
doi = {10.1007/S10822-009-9288-X},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/NeumannRMH09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/NovakWK09,
author = {William Novak and
Hongming Wang and
Goran Krilov},
title = {Role of protein flexibility in the design of Bcl-X\({}_{\mbox{L}}\)
targeting agents: insight from molecular dynamics},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {1},
pages = {49--61},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9237-0},
doi = {10.1007/S10822-008-9237-0},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/NovakWK09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/OguievetskaiaMVDBABDM09,
author = {Ksenia Oguievetskaia and
Laetitia Martin{-}Chanas and
Artem Vorotyntsev and
Olivia Doppelt{-}Azeroual and
Xavier Brotel and
Stewart A. Adcock and
Alexandre G. de Brevern and
Fran{\c{c}}ois Delfaud and
Fabrice Moriaud},
title = {Computational fragment-based drug design to explore the hydrophobic
sub-pocket of the mitotic kinesin Eg5 allosteric binding site},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {8},
pages = {571--582},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9286-z},
doi = {10.1007/S10822-009-9286-Z},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/OguievetskaiaMVDBABDM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/PrasannaDXD09,
author = {Sivaprakasam Prasanna and
Pankaj R. Daga and
Aihua Xie and
Robert J. Doerksen},
title = {Glycogen synthase kinase-3 inhibition by 3-anilino-4-phenylmaleimides:
insights from 3D-QSAR and docking},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {2},
pages = {113--127},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9244-1},
doi = {10.1007/S10822-008-9244-1},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/PrasannaDXD09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ReddyE09,
author = {M. Rami Reddy and
Mark D. Erion},
title = {Relative solvation free energies calculated using an ab initio QM/MM-based
free energy perturbation method: dependence of results on simulation
length},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {12},
pages = {837--843},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9300-5},
doi = {10.1007/S10822-009-9300-5},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ReddyE09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ReynoldsKA09,
author = {Kimberly A. Reynolds and
Vsevolod Katritch and
Ruben Abagyan},
title = {Identifying conformational changes of the beta\({}_{\mbox{2}}\) adrenoceptor
that enable accurate prediction of ligand/receptor interactions and
screening for {GPCR} modulators},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {5},
pages = {273--288},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9257-9},
doi = {10.1007/S10822-008-9257-9},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ReynoldsKA09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/RosenLKMGB09,
author = {Josefin Ros{\'{e}}n and
Anders L{\"{o}}vgren and
Thierry Kogej and
Sorel Muresan and
Johan Gottfries and
Anders Backlund},
title = {ChemGPS-NP\({}_{\mbox{Web}}\): chemical space navigation online},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {4},
pages = {253--259},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9255-y},
doi = {10.1007/S10822-008-9255-Y},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/RosenLKMGB09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/RossiNWK09,
author = {Karen A. Rossi and
Akbar Nayeem and
Carolyn A. Weigelt and
Stanley R. Krystek},
title = {Closing the side-chain gap in protein loop modeling},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {7},
pages = {411--418},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9274-3},
doi = {10.1007/S10822-009-9274-3},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/RossiNWK09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SarmahD09,
author = {Pubalee Sarmah and
Ramesh C. Deka},
title = {DFT-based {QSAR} and {QSPR} models of several \emph{cis}-platinum
complexes: solvent effect},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {6},
pages = {343--354},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9265-4},
doi = {10.1007/S10822-009-9265-4},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SarmahD09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SawadaH09,
author = {Yoshito Sawada and
Shinya Honda},
title = {ProSeg: a database of local structures of protein segments},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {3},
pages = {163--169},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9248-x},
doi = {10.1007/S10822-008-9248-X},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SawadaH09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SchubertS09,
author = {Christian R. Schubert and
Collin M. Stultz},
title = {The multi-copy simultaneous search methodology: a fundamental tool
for structure-based drug design},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {8},
pages = {475--489},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9287-y},
doi = {10.1007/S10822-009-9287-Y},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SchubertS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Seifert09,
author = {Markus H. J. Seifert},
title = {Robust optimization of scoring functions for a target class},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {9},
pages = {633--644},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9276-1},
doi = {10.1007/S10822-009-9276-1},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Seifert09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ShadniaWA09,
author = {Hooman Shadnia and
James S. Wright and
James M. Anderson},
title = {Interaction force diagrams: new insight into ligand-receptor binding},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {3},
pages = {185--194},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9250-3},
doi = {10.1007/S10822-008-9250-3},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ShadniaWA09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ShanZ09,
author = {Jufang Shan and
Jie J. Zheng},
title = {Optimizing Dvl {PDZ} domain inhibitor by exploring chemical space},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {1},
pages = {37--47},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9236-1},
doi = {10.1007/S10822-008-9236-1},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ShanZ09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ShengJMCYWDGLZ09,
author = {Chunquan Sheng and
Haitao Ji and
Zhenyuan Miao and
Xiaoyin Che and
Jianzhong Yao and
Wenya Wang and
Guoqiang Dong and
Wei Guo and
Jiaguo L{\"{u}} and
Wannian Zhang},
title = {Homology modeling and molecular dynamics simulation of \emph{N}-myristoyltransferase
from protozoan parasites: active site characterization and insights
into rational inhibitor design},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {6},
pages = {375--389},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9267-2},
doi = {10.1007/S10822-009-9267-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ShengJMCYWDGLZ09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SherbinySMM09,
author = {Farag F. Sherbiny and
Anke C. Schiedel and
Astrid Maa{\ss} and
Christa E. M{\"{u}}ller},
title = {Homology modelling of the human adenosine A\({}_{\mbox{2B}}\) receptor
based on X-ray structures of bovine rhodopsin, the beta\({}_{\mbox{2}}\)-adrenergic
receptor and the human adenosine A\({}_{\mbox{2A}}\) receptor},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {11},
pages = {807--828},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9299-7},
doi = {10.1007/S10822-009-9299-7},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SherbinySMM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SkoneVC09,
author = {Gwyn S. Skone and
Irina Voiculescu and
Stephen Cameron},
title = {Knowing when to give up: early-rejection stratagems in ligand docking},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {10},
pages = {715--724},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9296-x},
doi = {10.1007/S10822-009-9296-X},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SkoneVC09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Stouch09,
author = {Terry R. Stouch},
title = {The big problems don't go away by themselves},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {10},
pages = {691},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9305-0},
doi = {10.1007/S10822-009-9305-0},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Stouch09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Stouch09a,
author = {Terry R. Stouch},
title = {A well deserved honor: Yvonne Martin, 2009 recipient of the Herman
Skolnik Award},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {12},
pages = {829--830},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9311-2},
doi = {10.1007/S10822-009-9311-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Stouch09a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/StrinoLGN09,
author = {Francesco Strino and
Jenn{-}Huei Lii and
Hans{-}Joachim Gabius and
Per{-}Georg Nyholm},
title = {Conformational analysis of thioglycoside derivatives of histo-blood
group {ABH} antigens using an ab initio-derived reparameterization
of {MM4:} implications for design of non-hydrolysable mimetics},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {12},
pages = {845--852},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9301-4},
doi = {10.1007/S10822-009-9301-4},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/StrinoLGN09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/TawaBH09,
author = {Gregory J. Tawa and
J. Christian Baber and
Christine Humblet},
title = {Computation of 3D queries for {ROCS} based virtual screens},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {12},
pages = {853--868},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9302-3},
doi = {10.1007/S10822-009-9302-3},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/TawaBH09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/TiikkainenPK09,
author = {Pekka Tiikkainen and
Antti Poso and
Olli{-}P. Kallioniemi},
title = {Comparison of structure fingerprint and molecular interaction field
based methods in explaining biological similarity of small molecules
in cell-based screens},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {4},
pages = {227--239},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9253-0},
doi = {10.1007/S10822-008-9253-0},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/TiikkainenPK09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Warr09,
author = {Wendy A. Warr},
title = {ChEMBL. An interview with John Overington, team leader, chemogenomics
at the European Bioinformatics Institute Outstation of the European
Molecular Biology Laboratory {(EMBL-EBI)}},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {4},
pages = {195--198},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9260-9},
doi = {10.1007/S10822-009-9260-9},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Warr09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Warr09a,
author = {Wendy A. Warr},
title = {{CCDC} well groomed: an interview with Colin Groom, Executive Director,
Cambridge Crystallographic Data Centre, and Frank Allen, Emeritus
Fellow},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {7},
pages = {391--394},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9272-5},
doi = {10.1007/S10822-009-9272-5},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Warr09a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Warr09b,
author = {Wendy A. Warr},
title = {Fragment-based drug discovery},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {8},
pages = {453--458},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9292-1},
doi = {10.1007/S10822-009-9292-1},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Warr09b.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Warr09c,
author = {Wendy A. Warr},
title = {Herman Skolnik award symposium honoring Yvonne Martin},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {12},
pages = {831--836},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9310-3},
doi = {10.1007/S10822-009-9310-3},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Warr09c.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/XieOPD09,
author = {Aihua Xie and
Srinivas Odde and
Sivaprakasam Prasanna and
Robert J. Doerksen},
title = {Imidazole-containing farnesyltransferase inhibitors: 3D quantitative
structure-activity relationships and molecular docking},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {7},
pages = {431--448},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9278-z},
doi = {10.1007/S10822-009-9278-Z},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/XieOPD09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/XingKFDFWGCCMMV09,
author = {Li Xing and
Ravi G. Kurumbail and
Ronald B. Frazier and
Michael S. Davies and
Hideji Fujiwara and
Robin A. Weinberg and
James K. Gierse and
Nicole Caspers and
Jeffrey S. Carter and
Joseph J. McDonald and
William M. Moore and
Michael L. Vazquez},
title = {Homo-timeric structural model of human microsomal prostaglandin {E}
synthase-1 and characterization of its substrate/inhibitor binding
interactions},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {1},
pages = {13--24},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9233-4},
doi = {10.1007/S10822-008-9233-4},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/XingKFDFWGCCMMV09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/YennamalliSKMYK09,
author = {Ragothaman Yennamalli and
Naidu Subbarao and
Thorsten Kampmann and
Ross P. McGeary and
Paul R. Young and
Bostjan Kobe},
title = {Identification of novel target sites and an inhibitor of the dengue
virus {E} protein},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {6},
pages = {333--341},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9263-6},
doi = {10.1007/S10822-009-9263-6},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/YennamalliSKMYK09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/YongyeLGYHM09,
author = {Austin B. Yongye and
Yangmei Li and
Marc A. Giulianotti and
Yongping Yu and
Richard A. Houghten and
Karina Mart{\'{\i}}nez{-}Mayorga},
title = {Modeling of peptides containing D-amino acids: implications on cyclization},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {9},
pages = {677--689},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9295-y},
doi = {10.1007/S10822-009-9295-Y},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/YongyeLGYHM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZalianiBSHSGCLDPR09,
author = {Andrea Zaliani and
Krisztina Boda and
Thomas Seidel and
Achim Herwig and
Christof H. Schwab and
Johann Gasteiger and
Holger Claussen and
Christian Lemmen and
J{\"{o}}rg Degen and
Juri P{\"{a}}rn and
Matthias Rarey},
title = {Second-generation de novo design: a view from a medicinal chemist
perspective},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {8},
pages = {593--602},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9291-2},
doi = {10.1007/S10822-009-9291-2},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/ZalianiBSHSGCLDPR09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZavodszkySLF09,
author = {Maria I. Zavodszky and
Andrew W. Stumpff{-}Kane and
David J. Lee and
Michael Feig},
title = {Scoring confidence index: statistical evaluation of ligand binding
mode predictions},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {5},
pages = {289--299},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9258-8},
doi = {10.1007/S10822-008-9258-8},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ZavodszkySLF09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZeraraBKE09,
author = {Mohamed Zerara and
J{\"{u}}rgen Brickmann and
Robert Kretschmer and
Thomas E. Exner},
title = {Parameterization of an empirical model for the prediction of \emph{n}
-octanol, alkane and cyclohexane/water as well as brain/blood partition
coefficients},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {2},
pages = {105--111},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9243-2},
doi = {10.1007/S10822-008-9243-2},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/ZeraraBKE09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZhouCS09,
author = {Peng Zhou and
Xiang Chen and
Zhicai Shang},
title = {Side-chain conformational space analysis {(SCSA):} {A} multi conformation-based
{QSAR} approach for modeling and prediction of protein-peptide binding
affinities},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {3},
pages = {129--141},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9245-0},
doi = {10.1007/S10822-008-9245-0},
timestamp = {Wed, 20 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ZhouCS09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZhouL09,
author = {Zhigang Zhou and
Yumin Li},
title = {Molecular dynamics simulation of {S100B} protein to explore ligand
blockage of the interaction with p53 protein},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {10},
pages = {705--714},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9294-z},
doi = {10.1007/S10822-009-9294-Z},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ZhouL09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZhouLZLC09,
author = {Hongwei Zhou and
Wai{-}Ping Lai and
Zhiqiang Zhang and
Wai{-}Kee Li and
Hon{-}Yeung Cheung},
title = {Computational study on the molecular inclusion of andrographolide
by cyclodextrin},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {3},
pages = {153--162},
year = {2009},
url = {https://doi.org/10.1007/s10822-008-9247-y},
doi = {10.1007/S10822-008-9247-Y},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ZhouLZLC09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZhouSNPT09,
author = {Joe Zhongxiang Zhou and
Shenghua Shi and
Jim Na and
Zhengwei Peng and
Tom Thacher},
title = {Combinatorial library-based design with Basis Products},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {10},
pages = {725--736},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9297-9},
doi = {10.1007/S10822-009-9297-9},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/ZhouSNPT09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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