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@article{DBLP:journals/jcamd/AloyMMQAO00, author = {Patrick Aloy and Jos{\'{e}} M. Mas and Marc A. Mart{\'{\i}}{-}Renom and Enrique Querol and Francesc X. Avil{\'{e}}s and Baldomero Oliva}, title = {Refinement of modelled structures by knowledge-based energy profiles and secondary structure prediction: Application to the human procarboxypeptidase {A2}}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {1}, pages = {83--92}, year = {2000}, url = {https://doi.org/10.1023/A:1008197831529}, doi = {10.1023/A:1008197831529}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/AloyMMQAO00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/BostromGL00, author = {Jonas Bostr{\"{o}}m and Klaus Gundertofte and Tommy Liljefors}, title = {A pharmacophore model for dopamine {D4} receptor antagonists}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {8}, pages = {769--786}, year = {2000}, url = {https://doi.org/10.1023/A:1008198026843}, doi = {10.1023/A:1008198026843}, timestamp = {Fri, 09 Apr 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/BostromGL00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/BradyS00, author = {G. Patrick Brady Jr. and Pieter F. W. Stouten}, title = {Fast prediction and visualization of protein binding pockets with {PASS}}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {4}, pages = {383--401}, year = {2000}, url = {https://doi.org/10.1023/A:1008124202956}, doi = {10.1023/A:1008124202956}, timestamp = {Thu, 23 Sep 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/BradyS00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/CaflischSK00, author = {Amedeo Caflisch and Hans J. Schramm and Martin Karplus}, title = {Design of dimerization inhibitors of {HIV-1} aspartic proteinase: {A} computer-based combinatorial approach}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {2}, pages = {161--179}, year = {2000}, url = {https://doi.org/10.1023/A:1008146201260}, doi = {10.1023/A:1008146201260}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/CaflischSK00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/Carlacci00, author = {Louis Carlacci}, title = {Conformational analysis of a farnesyltransferase peptide inhibitor, {CVIM}}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {4}, pages = {369--382}, year = {2000}, url = {https://doi.org/10.1023/A:1008175919794}, doi = {10.1023/A:1008175919794}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/Carlacci00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/CinoneHC00, author = {Nunzia Cinone and Hans{-}Dieter H{\"{o}}ltje and Angelo Carotti}, title = {Development of a unique 3D interaction model of endogenous and synthetic peripheral benzodiazepine receptor ligands}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {8}, pages = {753--768}, year = {2000}, url = {https://doi.org/10.1023/A:1008168127539}, doi = {10.1023/A:1008168127539}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/CinoneHC00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/CosgroveBJ00, author = {David A. Cosgrove and Denis M. Bayada and A. Peter Johnson}, title = {A novel method of aligning molecules by local surface shape similarity}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {6}, pages = {573--591}, year = {2000}, url = {https://doi.org/10.1023/A:1008167930625}, doi = {10.1023/A:1008167930625}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/CosgroveBJ00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/DauraHG00, author = {Xavier Daura and Eric E. J. Haaksma and Wilfred F. van Gunsteren}, title = {Factor Xa: Simulation studies with an eye to inhibitor design}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {6}, pages = {507--529}, year = {2000}, url = {https://doi.org/10.1023/A:1008120005475}, doi = {10.1023/A:1008120005475}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/DauraHG00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/DouguetTG00, author = {Dominique Douguet and Etienne Thoreau and G{\'{e}}rard Grassy}, title = {A genetic algorithm for the automated generation of small organic molecules: Drug design using an evolutionary algorithm}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {5}, pages = {449--466}, year = {2000}, url = {https://doi.org/10.1023/A:1008108423895}, doi = {10.1023/A:1008108423895}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/DouguetTG00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/ElkinZHJ00, author = {Carl D. Elkin and Harmon J. Zuccola and James M. Hogle and Diane Joseph{-}McCarthy}, title = {Computational design of d-peptide inhibitors of hepatitis delta antigen dimerization}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {8}, pages = {705--718}, year = {2000}, url = {https://doi.org/10.1023/A:1008146015629}, doi = {10.1023/A:1008146015629}, timestamp = {Fri, 22 Mar 2024 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcamd/ElkinZHJ00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/FilikovMVGCAJ00, author = {Anton V. Filikov and Venkatraman Mohan and Timothy A. Vickers and Richard H. Griffey and P. Dan Cook and Ruben Abagyan and Thomas L. James}, title = {Identification of ligands for {RNA} targets via structure-based virtual screening: {HIV-1} {TAR}}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {6}, pages = {593--610}, year = {2000}, url = {https://doi.org/10.1023/A:1008121029716}, doi = {10.1023/A:1008121029716}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/FilikovMVGCAJ00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/FilipponiCTBF00, author = {Enrica Filipponi and Violetta Cecchetti and Oriana Tabarrini and Daniela Bonelli and Arnaldo Fravolini}, title = {Chemometric rationalization of the structural and physicochemical basis for selective cyclooxygenase-2 inhibition: Toward more specific ligands}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {3}, pages = {277--291}, year = {2000}, url = {https://doi.org/10.1023/A:1008180108753}, doi = {10.1023/A:1008180108753}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/FilipponiCTBF00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/FoxH00, author = {Thomas Fox and Eric E. J. Haaksma}, title = {Computer based screening of compound databases: 1. Preselection of benzamidine-based thrombin inhibitors}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {5}, pages = {411--425}, year = {2000}, url = {https://doi.org/10.1023/A:1008167012101}, doi = {10.1023/A:1008167012101}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/FoxH00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/FroimowitzWRG00, author = {Mark Froimowitz and Kuo{-}Ming Wu and Jason Rodrigo and Clifford George}, title = {Conformational preferences of the potent dopamine reuptake blocker {BTCP} and its analogs and their incorporation into a pharmacophore model}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {2}, pages = {135--146}, year = {2000}, url = {https://doi.org/10.1023/A:1008144707255}, doi = {10.1023/A:1008144707255}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/FroimowitzWRG00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/FuretZCMI00, author = {Pascal Furet and Juerg Zimmermann and Hans{-}Georg Capraro and Thomas Meyer and Patricia Imbach}, title = {Structure-based design of potent {CDK1} inhibitors derived from olomoucine}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {5}, pages = {403--409}, year = {2000}, url = {https://doi.org/10.1023/A:1008115004986}, doi = {10.1023/A:1008115004986}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/FuretZCMI00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/GalvezGG00, author = {Jorge G{\'{a}}lvez and Ram{\'{o}}n Garc{\'{\i}}a{-}Domenech and Carolina de Gregorio{-}Alapont}, title = {Indices of differences of path lengths: Novel topological descriptors derived from electronic interferences in graphs}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {7}, pages = {679--687}, year = {2000}, url = {https://doi.org/10.1023/A:1008117819201}, doi = {10.1023/A:1008117819201}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/GalvezGG00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/GanciaBMZ00, author = {Emanuela Gancia and Gianpaolo Bravi and Paolo Mascagni and Andrea Zaliani}, title = {Global 3D-QSAR methods: {MS-WHIM} and autocorrelation}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {3}, pages = {293--306}, year = {2000}, url = {https://doi.org/10.1023/A:1008142124682}, doi = {10.1023/A:1008142124682}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/GanciaBMZ00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/Garcia-NietoPG00, author = {Raquel Garc{\'{\i}}a{-}Nieto and Carlos P{\'{e}}rez and Federico Gago}, title = {Automated docking and molecular dynamics simulations of nimesulide in the cyclooxygenase active site of human prostaglandin-endoperoxide synthase-2 {(COX-2)}}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {2}, pages = {147--160}, year = {2000}, url = {https://doi.org/10.1023/A:1008110924479}, doi = {10.1023/A:1008110924479}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/Garcia-NietoPG00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/GironesARC00, author = {Xavier Giron{\'{e}}s and Llu{\'{\i}}s Amat and David Robert and Ramon Carb{\'{o}}{-}Dorca}, title = {Use of electron-electron repulsion energy as a molecular descriptor in {QSAR} and {QSPR} studies}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {5}, pages = {477--485}, year = {2000}, url = {https://doi.org/10.1023/A:1008136520396}, doi = {10.1023/A:1008136520396}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/GironesARC00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/GohdaMOK00, author = {Keigo Gohda and Ichiro Mori and Daisaku Ohta and Takeshi Kikuchi}, title = {A CoMFA analysis with conformational propensity: An attempt to analyze the {SAR} of a set of molecules with different conformational flexibility using a 3D-QSAR method}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {3}, pages = {265--275}, year = {2000}, url = {https://doi.org/10.1023/A:1008193217627}, doi = {10.1023/A:1008193217627}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/GohdaMOK00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/GokhaleK00, author = {Vijay M. Gokhale and Vithal M. Kulkarni}, title = {Selectivity analysis of 5-(arylthio)-2, 4-diaminoquinazolines as inhibitors of Candida albicans dihydrofolate reductase by molecular dynamics simulations}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {5}, pages = {495--506}, year = {2000}, url = {https://doi.org/10.1023/A:1008189724803}, doi = {10.1023/A:1008189724803}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/GokhaleK00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/GrembeckaSK00, author = {J. Grembecka and W. Andrzej Sokalski and P. Kafarski}, title = {Computer-aided design and activity prediction of leucine aminopeptidase inhibitors}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {6}, pages = {531--544}, year = {2000}, url = {https://doi.org/10.1023/A:1008189716955}, doi = {10.1023/A:1008189716955}, timestamp = {Wed, 29 Dec 2021 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcamd/GrembeckaSK00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/GuccioneDCBB00, author = {Salvatore Guccione and Arthur M. Doweyko and Hongming Chen and Gloria Uccello Barretta and Federica Balzano}, title = {3D-QSAR using 'Multiconformer' alignment: The use of {HASL} in the analysis of 5-HT1A thienopyrimidinone ligands}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {7}, pages = {647--657}, year = {2000}, url = {https://doi.org/10.1023/A:1008136325544}, doi = {10.1023/A:1008136325544}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/GuccioneDCBB00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/HaARM00, author = {Sookhee Ha and Romana Andreani and Arthur Robbins and Ingo Muegge}, title = {Evaluation of docking/scoring approaches: {A} comparative study based on {MMP3} inhibitors}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {5}, pages = {435--448}, year = {2000}, url = {https://doi.org/10.1023/A:1008137707965}, doi = {10.1023/A:1008137707965}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/HaARM00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/HandschuhGCGH00, author = {Sandra Handschuh and Bernd Goldfuss and Jiangang Chen and Johann Gasteiger and Kendall N. Houk}, title = {Steroid binding by antibodies and artificial receptors: Exploration of theoretical methods to determine the origins of binding affinities and specificities}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {7}, pages = {611--629}, year = {2000}, url = {https://doi.org/10.1023/A:1008188322239}, doi = {10.1023/A:1008188322239}, timestamp = {Sun, 01 Oct 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/HandschuhGCGH00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/HernandezLO00, author = {Bego{\~{n}}a Hern{\'{a}}ndez and F. Javier Luque and Modesto Orozco}, title = {Mixed {QM/MM} molecular electrostatic potentials}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {4}, pages = {329--339}, year = {2000}, url = {https://doi.org/10.1023/A:1008111820916}, doi = {10.1023/A:1008111820916}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/HernandezLO00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/HooftH00, author = {Paul A. M. van Hooft and Hans{-}Dieter H{\"{o}}ltje}, title = {Construction of a full three-dimensional model of the transpeptidase domain of Streptococcus pneumoniae PBP2x starting from its C-alpha-atom coordinates}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {8}, pages = {719--730}, year = {2000}, url = {https://doi.org/10.1023/A:1008164914993}, doi = {10.1023/A:1008164914993}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/HooftH00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/JagerSSB00, author = {Robert J{\"{a}}ger and K. Friedemann Schmidt and Bernd Schilling and J{\"{u}}rgen Brickmann}, title = {Localization and quantification of hydrophobicity: The molecular free energy density (MolFESD) concept and its application to sweetness recognition}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {7}, pages = {631--646}, year = {2000}, url = {https://doi.org/10.1023/A:1008181611372}, doi = {10.1023/A:1008181611372}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/JagerSSB00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/Jain00, author = {Ajay N. Jain}, title = {Morphological similarity: {A} 3D molecular similarity method correlated with protein-ligand recognition}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {2}, pages = {199--213}, year = {2000}, url = {https://doi.org/10.1023/A:1008100132405}, doi = {10.1023/A:1008100132405}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/Jain00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/JalaieE00, author = {Mehran Jalaie and Jon A. Erickson}, title = {Homology model directed alignment selection for comparative molecular field analysis: Application to photosystem {II} inhibitors}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {2}, pages = {181--197}, year = {2000}, url = {https://doi.org/10.1023/A:1008198211292}, doi = {10.1023/A:1008198211292}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/JalaieE00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/KoehlerV00, author = {Ryan T. Koehler and Hugo O. Villar}, title = {Statistical relationships among docking scores for different protein binding sites}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {1}, pages = {23--37}, year = {2000}, url = {https://doi.org/10.1023/A:1008136613726}, doi = {10.1023/A:1008136613726}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/KoehlerV00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/LemmenL00, author = {Christian Lemmen and Thomas Lengauer}, title = {Computational methods for the structural alignment of molecules}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {3}, pages = {215--232}, year = {2000}, url = {https://doi.org/10.1023/A:1008194019144}, doi = {10.1023/A:1008194019144}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/LemmenL00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/LozanoPCGCGS00, author = {Juan Jos{\'{e}} Lozano and Manuel Pastor and Gabriele Cruciani and Katrin Gaedt and Nuria B. Centeno and Federico Gago and Ferran Sanz}, title = {3D-QSAR methods on the basis of ligand-receptor complexes. Application of {COMBINE} and {GRID/GOLPE} methodologies to a series of {CYP1A2} ligands}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {4}, pages = {341--353}, year = {2000}, url = {https://doi.org/10.1023/A:1008164621650}, doi = {10.1023/A:1008164621650}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcamd/LozanoPCGCGS00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/ManettiCMBB00, author = {Fabrizio Manetti and Federico Corelli and Nicola Mongelli and Andrea Lombardi Borgia and Maurizio Botta}, title = {Research on anti-HIV-1 agents. Investigation on the CD4-Suradista binding mode through docking experiments}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {4}, pages = {355--368}, year = {2000}, url = {https://doi.org/10.1023/A:1008154931914}, doi = {10.1023/A:1008154931914}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/ManettiCMBB00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/MestresRM00, author = {Jordi Mestres and Douglas C. Rohrer and Gerald M. Maggiora}, title = {A molecular-field-based similarity study of non-nucleoside {HIV-1} reverse transcriptase inhibitors. 2. The relationship between alignment solutions obtained from conformationally rigid and flexible matching}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {1}, pages = {39--51}, year = {2000}, url = {https://doi.org/10.1023/A:1008168228728}, doi = {10.1023/A:1008168228728}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/MestresRM00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/MinouxCBM00, author = {Herv{\'{e}} Minoux and Christophe Chipot and David Brown and Bernard Maigret}, title = {Structural analysis of the {KGD} sequence loop of barbourin, an alpha-IIb-beta-3-specific disintegrin}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {4}, pages = {317--327}, year = {2000}, url = {https://doi.org/10.1023/A:1008182011731}, doi = {10.1023/A:1008182011731}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/MinouxCBM00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/Norinder00, author = {Ulf Norinder}, title = {Refinement of Catalyst hypotheses using simplex optimisation}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {6}, pages = {545--557}, year = {2000}, url = {https://doi.org/10.1023/A:1008191129541}, doi = {10.1023/A:1008191129541}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/Norinder00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/Oprea00, author = {Tudor I. Oprea}, title = {Property distribution of drug-related chemical databases}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {3}, pages = {251--264}, year = {2000}, url = {https://doi.org/10.1023/A:1008130001697}, doi = {10.1023/A:1008130001697}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/Oprea00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/ResatSBBA00, author = {Haluk Resat and F. Aylin Sungur and Maciej Baginski and Edward Borowski and Viktorya Aviyente}, title = {Conformational properties of amphotericin {B} amide derivatives - impact on selective toxicity}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {7}, pages = {689--703}, year = {2000}, url = {https://doi.org/10.1023/A:1008144208706}, doi = {10.1023/A:1008144208706}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/ResatSBBA00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/RienzoFMB00, author = {Francesca De Rienzo and Francesca Fanelli and Maria Cristina Menziani and Pier Giuseppe De Benedetti}, title = {Theoretical investigation of substrate specificity for cytochromes {P450} IA2, {P450} {IID6} and {P450} {IIIA4}}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {1}, pages = {93--116}, year = {2000}, url = {https://doi.org/10.1023/A:1008187802746}, doi = {10.1023/A:1008187802746}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/RienzoFMB00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/RognanESAB00, author = {Didier Rognan and Jan Engberg and Anette Stryhn and Peter Sejer Andersen and S{\o}ren Buus}, title = {Modeling the interactions of a peptide-major histocompatibility class {I} ligand with its receptors. {II.} Cross-reaction between a monoclonal antibody and two alpha-beta {T} cell receptors}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {1}, pages = {71--82}, year = {2000}, url = {https://doi.org/10.1023/A:1008116522274}, doi = {10.1023/A:1008116522274}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/RognanESAB00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/RognanSFLEAB00, author = {Didier Rognan and Anette Stryhn and Lars Fugger and Stig Lyngb{\ae}k and Jan Engberg and Peter Sejer Andersen and S{\o}ren Buus}, title = {Modeling the interactions of a peptide-major histocompatibility class {I} ligand with its receptors. I. Recognition by two alpha-beta {T} cell receptors}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {1}, pages = {53--69}, year = {2000}, url = {https://doi.org/10.1023/A:1008142830353}, doi = {10.1023/A:1008142830353}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/RognanSFLEAB00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/SchaftenaarN00, author = {G. Schaftenaar and Jan H. Noordik}, title = {Molden: a pre- and post-processing program for molecular and electronic structures}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {2}, pages = {123--134}, year = {2000}, url = {https://doi.org/10.1023/A:1008193805436}, doi = {10.1023/A:1008193805436}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/SchaftenaarN00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/SchaftenaarN00a, author = {G. Schaftenaar and Jan H. Noordik}, title = {The effect of isodensity surface sampling on {ESP} derived charges and the effect of adding bondcenters on {DMA} derived charges}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {3}, pages = {233--242}, year = {2000}, url = {https://doi.org/10.1023/A:1008163129031}, doi = {10.1023/A:1008163129031}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/SchaftenaarN00a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/Schleifer00, author = {Klaus{-}J{\"{u}}rgen Schleifer}, title = {Pseudoreceptor model for ryanodine derivatives at calcium release channels}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {5}, pages = {467--475}, year = {2000}, url = {https://doi.org/10.1023/A:1008141819487}, doi = {10.1023/A:1008141819487}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/Schleifer00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/SchleiferT00, author = {Klaus{-}J{\"{u}}rgen Schleifer and E. Tot}, title = {Pharmacophore modelling of structurally unusual diltiazem mimics at L-type calcium channels}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {5}, pages = {427--433}, year = {2000}, url = {https://doi.org/10.1023/A:1008188505899}, doi = {10.1023/A:1008188505899}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/SchleiferT00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/SchneiderLSS00, author = {Gisbert Schneider and Man{-}Ling Lee and Martin Stahl and Petra Schneider}, title = {De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {5}, pages = {487--494}, year = {2000}, url = {https://doi.org/10.1023/A:1008184403558}, doi = {10.1023/A:1008184403558}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/SchneiderLSS00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/Sippl00, author = {Wolfgang Sippl}, title = {Receptor-based 3D {QSAR} analysis of estrogen receptor ligands - merging the accuracy of receptor-based alignments with the computational efficiency of ligand-based methods}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {6}, pages = {559--572}, year = {2000}, url = {https://doi.org/10.1023/A:1008115913787}, doi = {10.1023/A:1008115913787}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/Sippl00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/SuzukiIF00, author = {Takahiro Suzuki and Masaru Ishida and Walter M. F. Fabian}, title = {Classical {QSAR} and comparative molecular field analyses of the host-guest interaction of organic molecules with cyclodextrins}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {7}, pages = {669--678}, year = {2000}, url = {https://doi.org/10.1023/A:1008103122313}, doi = {10.1023/A:1008103122313}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/SuzukiIF00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/TurnerW00, author = {David B. Turner and Peter Willett}, title = {Evaluation of the {EVA} descriptor for {QSAR} studies: 3. The use of a genetic algorithm to search for models with enhanced predictive properties (EVA{\_}GA)}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {1}, pages = {1--21}, year = {2000}, url = {https://doi.org/10.1023/A:1008180020974}, doi = {10.1023/A:1008180020974}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/TurnerW00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/VerkhivkerBGRACFLLMR00, author = {Gennady Verkhivker and Djamal Bouzida and Daniel K. Gehlhaar and Paul A. Rejto and Sandra Arthurs and Anthony B. Colson and Stephan T. Freer and Veda Larson and Brock A. Luty and Tami Marrone and Peter W. Rose}, title = {Deciphering common failures in molecular docking of ligand-protein complexes}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {8}, pages = {731--751}, year = {2000}, url = {https://doi.org/10.1023/A:1008158231558}, doi = {10.1023/A:1008158231558}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/VerkhivkerBGRACFLLMR00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/WillemNVK00, author = {J. Willem M. Nissink and Marcel L. Verdonk and Gerhard Klebe}, title = {Simple knowledge-based descriptors to predict protein-ligand interactions. Methodology and validation}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {8}, pages = {787--803}, year = {2000}, url = {https://doi.org/10.1023/A:1008109717641}, doi = {10.1023/A:1008109717641}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/WillemNVK00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/WinklerFCMV00, author = {Roland G. Winkler and S. Fioravanti and G. Ciccotti and C. Margheritis and M. Villa}, title = {Hydration of beta-cyclodextrin: {A} molecular dynamics simulation study}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {7}, pages = {659--667}, year = {2000}, url = {https://doi.org/10.1023/A:1008155230143}, doi = {10.1023/A:1008155230143}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/WinklerFCMV00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/WuR00, author = {Jian Hui Wu and Christopher A. Reynolds}, title = {Cyclophosphamides as hypoxia-activated diffusible cytotoxins: {A} theoretical study}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {4}, pages = {307--316}, year = {2000}, url = {https://doi.org/10.1023/A:1008128023564}, doi = {10.1023/A:1008128023564}, timestamp = {Sat, 05 Sep 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/WuR00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcamd/Yekeler00, author = {H{\"{u}}lya Yekeler}, title = {Ab initio study on tautomerism of 2-thiouracil in the gas phase and in solution}, journal = {J. Comput. Aided Mol. Des.}, volume = {14}, number = {3}, pages = {243--250}, year = {2000}, url = {https://doi.org/10.1023/A:1008132202838}, doi = {10.1023/A:1008132202838}, timestamp = {Thu, 16 Apr 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcamd/Yekeler00.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
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