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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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