:facetid:toc:\"db/journals/jcamd/jcamd14.bht\"OK:facetid:toc:db/journals/jcamd/jcamd14.bhtPatrick AloyJosé M. MasMarc A. Martí-RenomEnrique QuerolFrancesc X. AvilésBaldomero OlivaRefinement of modelled structures by knowledge-based energy profiles and secondary structure prediction: Application to the human procarboxypeptidase A2.J. Comput. Aided Mol. Des.14183-922000Journal Articlesclosedjournals/jcamd/AloyMMQAO0010.1023/A:1008197831529https://doi.org/10.1023/A:1008197831529https://dblp.org/rec/journals/jcamd/AloyMMQAO00URL#6396216Jonas BoströmKlaus GundertofteTommy LiljeforsA pharmacophore model for dopamine D4 receptor antagonists.J. Comput. Aided Mol. Des.148769-7862000Journal Articlesclosedjournals/jcamd/BostromGL0010.1023/A:1008198026843https://doi.org/10.1023/A:1008198026843https://dblp.org/rec/journals/jcamd/BostromGL00URL#6396217G. Patrick Brady Jr.Pieter F. W. StoutenFast prediction and visualization of protein binding pockets with PASS.J. Comput. Aided Mol. Des.144383-4012000Journal Articlesclosedjournals/jcamd/BradyS0010.1023/A:1008124202956https://doi.org/10.1023/A:1008124202956https://dblp.org/rec/journals/jcamd/BradyS00URL#6396218Amedeo CaflischHans J. SchrammMartin KarplusDesign of dimerization inhibitors of HIV-1 aspartic proteinase: A computer-based combinatorial approach.J. Comput. Aided Mol. Des.142161-1792000Journal Articlesclosedjournals/jcamd/CaflischSK0010.1023/A:1008146201260https://doi.org/10.1023/A:1008146201260https://dblp.org/rec/journals/jcamd/CaflischSK00URL#6396219Louis CarlacciConformational analysis of a farnesyltransferase peptide inhibitor, CVIM.J. Comput. Aided Mol. Des.144369-3822000Journal Articlesclosedjournals/jcamd/Carlacci0010.1023/A:1008175919794https://doi.org/10.1023/A:1008175919794https://dblp.org/rec/journals/jcamd/Carlacci00URL#6396220Nunzia CinoneHans-Dieter HöltjeAngelo CarottiDevelopment of a unique 3D interaction model of endogenous and synthetic peripheral benzodiazepine receptor ligands.J. Comput. Aided Mol. Des.148753-7682000Journal Articlesclosedjournals/jcamd/CinoneHC0010.1023/A:1008168127539https://doi.org/10.1023/A:1008168127539https://dblp.org/rec/journals/jcamd/CinoneHC00URL#6396221David A. CosgroveDenis M. BayadaA. Peter JohnsonA novel method of aligning molecules by local surface shape similarity.J. Comput. Aided Mol. Des.146573-5912000Journal Articlesclosedjournals/jcamd/CosgroveBJ0010.1023/A:1008167930625https://doi.org/10.1023/A:1008167930625https://dblp.org/rec/journals/jcamd/CosgroveBJ00URL#6396222Xavier DauraEric E. J. HaaksmaWilfred F. van GunsterenFactor Xa: Simulation studies with an eye to inhibitor design.J. Comput. Aided Mol. Des.146507-5292000Journal Articlesclosedjournals/jcamd/DauraHG0010.1023/A:1008120005475https://doi.org/10.1023/A:1008120005475https://dblp.org/rec/journals/jcamd/DauraHG00URL#6396223Dominique DouguetEtienne ThoreauGérard GrassyA genetic algorithm for the automated generation of small organic molecules: Drug design using an evolutionary algorithm.J. Comput. Aided Mol. Des.145449-4662000Journal Articlesclosedjournals/jcamd/DouguetTG0010.1023/A:1008108423895https://doi.org/10.1023/A:1008108423895https://dblp.org/rec/journals/jcamd/DouguetTG00URL#6396224Carl D. ElkinHarmon J. ZuccolaJames M. HogleDiane Joseph-McCarthyComputational design of d-peptide inhibitors of hepatitis delta antigen dimerization.J. Comput. Aided Mol. Des.148705-7182000Journal Articlesclosedjournals/jcamd/ElkinZHJ0010.1023/A:1008146015629https://doi.org/10.1023/A:1008146015629https://dblp.org/rec/journals/jcamd/ElkinZHJ00URL#6396225Anton V. FilikovVenkatraman MohanTimothy A. VickersRichard H. GriffeyP. Dan CookRuben AbagyanThomas L. JamesIdentification of ligands for RNA targets via structure-based virtual screening: HIV-1 TAR.J. Comput. Aided Mol. Des.146593-6102000Journal Articlesclosedjournals/jcamd/FilikovMVGCAJ0010.1023/A:1008121029716https://doi.org/10.1023/A:1008121029716https://dblp.org/rec/journals/jcamd/FilikovMVGCAJ00URL#6396226Enrica FilipponiVioletta CecchettiOriana TabarriniDaniela BonelliArnaldo FravoliniChemometric rationalization of the structural and physicochemical basis for selective cyclooxygenase-2 inhibition: Toward more specific ligands.J. Comput. Aided Mol. Des.143277-2912000Journal Articlesclosedjournals/jcamd/FilipponiCTBF0010.1023/A:1008180108753https://doi.org/10.1023/A:1008180108753https://dblp.org/rec/journals/jcamd/FilipponiCTBF00URL#6396227Thomas FoxEric E. J. HaaksmaComputer based screening of compound databases: 1. Preselection of benzamidine-based thrombin inhibitors.J. Comput. Aided Mol. Des.145411-4252000Journal Articlesclosedjournals/jcamd/FoxH0010.1023/A:1008167012101https://doi.org/10.1023/A:1008167012101https://dblp.org/rec/journals/jcamd/FoxH00URL#6396228Mark FroimowitzKuo-Ming WuJason RodrigoClifford GeorgeConformational preferences of the potent dopamine reuptake blocker BTCP and its analogs and their incorporation into a pharmacophore model.J. Comput. Aided Mol. Des.142135-1462000Journal Articlesclosedjournals/jcamd/FroimowitzWRG0010.1023/A:1008144707255https://doi.org/10.1023/A:1008144707255https://dblp.org/rec/journals/jcamd/FroimowitzWRG00URL#6396229Pascal FuretJuerg ZimmermannHans-Georg CapraroThomas MeyerPatricia ImbachStructure-based design of potent CDK1 inhibitors derived from olomoucine.J. Comput. Aided Mol. Des.145403-4092000Journal Articlesclosedjournals/jcamd/FuretZCMI0010.1023/A:1008115004986https://doi.org/10.1023/A:1008115004986https://dblp.org/rec/journals/jcamd/FuretZCMI00URL#6396230Jorge GálvezRamón García-DomenechCarolina de Gregorio-AlapontIndices of differences of path lengths: Novel topological descriptors derived from electronic interferences in graphs.J. Comput. Aided Mol. Des.147679-6872000Journal Articlesclosedjournals/jcamd/GalvezGG0010.1023/A:1008117819201https://doi.org/10.1023/A:1008117819201https://dblp.org/rec/journals/jcamd/GalvezGG00URL#6396231Emanuela GanciaGianpaolo BraviPaolo MascagniAndrea ZalianiGlobal 3D-QSAR methods: MS-WHIM and autocorrelation.J. Comput. Aided Mol. Des.143293-3062000Journal Articlesclosedjournals/jcamd/GanciaBMZ0010.1023/A:1008142124682https://doi.org/10.1023/A:1008142124682https://dblp.org/rec/journals/jcamd/GanciaBMZ00URL#6396232Raquel García-NietoCarlos PérezFederico GagoAutomated docking and molecular dynamics simulations of nimesulide in the cyclooxygenase active site of human prostaglandin-endoperoxide synthase-2 (COX-2).J. Comput. Aided Mol. Des.142147-1602000Journal Articlesclosedjournals/jcamd/Garcia-NietoPG0010.1023/A:1008110924479https://doi.org/10.1023/A:1008110924479https://dblp.org/rec/journals/jcamd/Garcia-NietoPG00URL#6396233Xavier GironésLluís AmatDavid RobertRamon Carbó-DorcaUse of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies.J. Comput. Aided Mol. Des.145477-4852000Journal Articlesclosedjournals/jcamd/GironesARC0010.1023/A:1008136520396https://doi.org/10.1023/A:1008136520396https://dblp.org/rec/journals/jcamd/GironesARC00URL#6396234Keigo GohdaIchiro MoriDaisaku OhtaTakeshi KikuchiA 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.J. Comput. Aided Mol. Des.143265-2752000Journal Articlesclosedjournals/jcamd/GohdaMOK0010.1023/A:1008193217627https://doi.org/10.1023/A:1008193217627https://dblp.org/rec/journals/jcamd/GohdaMOK00URL#6396235Vijay M. GokhaleVithal M. KulkarniSelectivity analysis of 5-(arylthio)-2, 4-diaminoquinazolines as inhibitors of Candida albicans dihydrofolate reductase by molecular dynamics simulations.J. Comput. Aided Mol. Des.145495-5062000Journal Articlesclosedjournals/jcamd/GokhaleK0010.1023/A:1008189724803https://doi.org/10.1023/A:1008189724803https://dblp.org/rec/journals/jcamd/GokhaleK00URL#6396236J. GrembeckaW. Andrzej SokalskiP. KafarskiComputer-aided design and activity prediction of leucine aminopeptidase inhibitors.J. Comput. Aided Mol. Des.146531-5442000Journal Articlesclosedjournals/jcamd/GrembeckaSK0010.1023/A:1008189716955https://doi.org/10.1023/A:1008189716955https://dblp.org/rec/journals/jcamd/GrembeckaSK00URL#6396237Salvatore GuccioneArthur M. DoweykoHongming ChenGloria Uccello BarrettaFederica Balzano3D-QSAR using 'Multiconformer' alignment: The use of HASL in the analysis of 5-HT1A thienopyrimidinone ligands.J. Comput. Aided Mol. Des.147647-6572000Journal Articlesclosedjournals/jcamd/GuccioneDCBB0010.1023/A:1008136325544https://doi.org/10.1023/A:1008136325544https://dblp.org/rec/journals/jcamd/GuccioneDCBB00URL#6396238Sookhee HaRomana AndreaniArthur RobbinsIngo MueggeEvaluation of docking/scoring approaches: A comparative study based on MMP3 inhibitors.J. Comput. Aided Mol. Des.145435-4482000Journal Articlesclosedjournals/jcamd/HaARM0010.1023/A:1008137707965https://doi.org/10.1023/A:1008137707965https://dblp.org/rec/journals/jcamd/HaARM00URL#6396239Sandra HandschuhBernd GoldfussJiangang ChenJohann GasteigerKendall N. HoukSteroid binding by antibodies and artificial receptors: Exploration of theoretical methods to determine the origins of binding affinities and specificities.J. Comput. Aided Mol. Des.147611-6292000Journal Articlesclosedjournals/jcamd/HandschuhGCGH0010.1023/A:1008188322239https://doi.org/10.1023/A:1008188322239https://dblp.org/rec/journals/jcamd/HandschuhGCGH00URL#6396240Begoña HernándezF. Javier LuqueModesto OrozcoMixed QM/MM molecular electrostatic potentials.J. Comput. Aided Mol. Des.144329-3392000Journal Articlesclosedjournals/jcamd/HernandezLO0010.1023/A:1008111820916https://doi.org/10.1023/A:1008111820916https://dblp.org/rec/journals/jcamd/HernandezLO00URL#6396241Paul A. M. van HooftHans-Dieter HöltjeConstruction of a full three-dimensional model of the transpeptidase domain of Streptococcus pneumoniae PBP2x starting from its C-alpha-atom coordinates.J. Comput. Aided Mol. Des.148719-7302000Journal Articlesclosedjournals/jcamd/HooftH0010.1023/A:1008164914993https://doi.org/10.1023/A:1008164914993https://dblp.org/rec/journals/jcamd/HooftH00URL#6396242Robert JägerK. Friedemann SchmidtBernd SchillingJürgen BrickmannLocalization and quantification of hydrophobicity: The molecular free energy density (MolFESD) concept and its application to sweetness recognition.J. Comput. Aided Mol. Des.147631-6462000Journal Articlesclosedjournals/jcamd/JagerSSB0010.1023/A:1008181611372https://doi.org/10.1023/A:1008181611372https://dblp.org/rec/journals/jcamd/JagerSSB00URL#6396243Ajay N. JainMorphological similarity: A 3D molecular similarity method correlated with protein-ligand recognition.J. Comput. Aided Mol. Des.142199-2132000Journal Articlesclosedjournals/jcamd/Jain0010.1023/A:1008100132405https://doi.org/10.1023/A:1008100132405https://dblp.org/rec/journals/jcamd/Jain00URL#6396244Mehran JalaieJon A. EricksonHomology model directed alignment selection for comparative molecular field analysis: Application to photosystem II inhibitors.J. Comput. Aided Mol. Des.142181-1972000Journal Articlesclosedjournals/jcamd/JalaieE0010.1023/A:1008198211292https://doi.org/10.1023/A:1008198211292https://dblp.org/rec/journals/jcamd/JalaieE00URL#6396245Ryan T. KoehlerHugo O. VillarStatistical relationships among docking scores for different protein binding sites.J. Comput. Aided Mol. Des.14123-372000Journal Articlesclosedjournals/jcamd/KoehlerV0010.1023/A:1008136613726https://doi.org/10.1023/A:1008136613726https://dblp.org/rec/journals/jcamd/KoehlerV00URL#6396246Christian LemmenThomas LengauerComputational methods for the structural alignment of molecules.J. Comput. Aided Mol. Des.143215-2322000Journal Articlesclosedjournals/jcamd/LemmenL0010.1023/A:1008194019144https://doi.org/10.1023/A:1008194019144https://dblp.org/rec/journals/jcamd/LemmenL00URL#6396247Juan José LozanoManuel PastorGabriele CrucianiKatrin GaedtNuria B. CentenoFederico GagoFerran Sanz3D-QSAR methods on the basis of ligand-receptor complexes. Application of COMBINE and GRID/GOLPE methodologies to a series of CYP1A2 ligands.J. Comput. Aided Mol. Des.144341-3532000Journal Articlesclosedjournals/jcamd/LozanoPCGCGS0010.1023/A:1008164621650https://doi.org/10.1023/A:1008164621650https://dblp.org/rec/journals/jcamd/LozanoPCGCGS00URL#6396248Fabrizio ManettiFederico CorelliNicola MongelliAndrea Lombardi BorgiaMaurizio BottaResearch on anti-HIV-1 agents. Investigation on the CD4-Suradista binding mode through docking experiments.J. Comput. Aided Mol. Des.144355-3682000Journal Articlesclosedjournals/jcamd/ManettiCMBB0010.1023/A:1008154931914https://doi.org/10.1023/A:1008154931914https://dblp.org/rec/journals/jcamd/ManettiCMBB00URL#6396249Jordi MestresDouglas C. RohrerGerald M. MaggioraA 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.J. Comput. Aided Mol. Des.14139-512000Journal Articlesclosedjournals/jcamd/MestresRM0010.1023/A:1008168228728https://doi.org/10.1023/A:1008168228728https://dblp.org/rec/journals/jcamd/MestresRM00URL#6396250Hervé MinouxChristophe ChipotDavid Brown 0001Bernard MaigretStructural analysis of the KGD sequence loop of barbourin, an alpha-IIb-beta-3-specific disintegrin.J. Comput. Aided Mol. Des.144317-3272000Journal Articlesclosedjournals/jcamd/MinouxCBM0010.1023/A:1008182011731https://doi.org/10.1023/A:1008182011731https://dblp.org/rec/journals/jcamd/MinouxCBM00URL#6396251Ulf NorinderRefinement of Catalyst hypotheses using simplex optimisation.J. Comput. Aided Mol. Des.146545-5572000Journal Articlesclosedjournals/jcamd/Norinder0010.1023/A:1008191129541https://doi.org/10.1023/A:1008191129541https://dblp.org/rec/journals/jcamd/Norinder00URL#6396252Tudor I. OpreaProperty distribution of drug-related chemical databases.J. Comput. Aided Mol. Des.143251-2642000Journal Articlesclosedjournals/jcamd/Oprea0010.1023/A:1008130001697https://doi.org/10.1023/A:1008130001697https://dblp.org/rec/journals/jcamd/Oprea00URL#6396253Haluk ResatF. Aylin SungurMaciej BaginskiEdward BorowskiViktorya AviyenteConformational properties of amphotericin B amide derivatives - impact on selective toxicity.J. Comput. Aided Mol. Des.147689-7032000Journal Articlesclosedjournals/jcamd/ResatSBBA0010.1023/A:1008144208706https://doi.org/10.1023/A:1008144208706https://dblp.org/rec/journals/jcamd/ResatSBBA00URL#6396254Francesca De RienzoFrancesca FanelliMaria Cristina MenzianiPier Giuseppe De BenedettiTheoretical investigation of substrate specificity for cytochromes P450 IA2, P450 IID6 and P450 IIIA4.J. Comput. Aided Mol. Des.14193-1162000Journal Articlesclosedjournals/jcamd/RienzoFMB0010.1023/A:1008187802746https://doi.org/10.1023/A:1008187802746https://dblp.org/rec/journals/jcamd/RienzoFMB00URL#6396255Didier RognanJan EngbergAnette StryhnPeter Sejer AndersenSøren BuusModeling 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.J. Comput. Aided Mol. Des.14171-822000Journal Articlesclosedjournals/jcamd/RognanESAB0010.1023/A:1008116522274https://doi.org/10.1023/A:1008116522274https://dblp.org/rec/journals/jcamd/RognanESAB00URL#6396256Didier RognanAnette StryhnLars FuggerStig LyngbækJan EngbergPeter Sejer AndersenSøren BuusModeling the interactions of a peptide-major histocompatibility class I ligand with its receptors. I. Recognition by two alpha-beta T cell receptors.J. Comput. Aided Mol. Des.14153-692000Journal Articlesclosedjournals/jcamd/RognanSFLEAB0010.1023/A:1008142830353https://doi.org/10.1023/A:1008142830353https://dblp.org/rec/journals/jcamd/RognanSFLEAB00URL#6396257G. SchaftenaarJan H. NoordikMolden: a pre- and post-processing program for molecular and electronic structures.J. Comput. Aided Mol. Des.142123-1342000Journal Articlesclosedjournals/jcamd/SchaftenaarN0010.1023/A:1008193805436https://doi.org/10.1023/A:1008193805436https://dblp.org/rec/journals/jcamd/SchaftenaarN00URL#6396258G. SchaftenaarJan H. NoordikThe effect of isodensity surface sampling on ESP derived charges and the effect of adding bondcenters on DMA derived charges.J. Comput. Aided Mol. Des.143233-2422000Journal Articlesclosedjournals/jcamd/SchaftenaarN00a10.1023/A:1008163129031https://doi.org/10.1023/A:1008163129031https://dblp.org/rec/journals/jcamd/SchaftenaarN00aURL#6396259Klaus-Jürgen SchleiferPseudoreceptor model for ryanodine derivatives at calcium release channels.J. Comput. Aided Mol. Des.145467-4752000Journal Articlesclosedjournals/jcamd/Schleifer0010.1023/A:1008141819487https://doi.org/10.1023/A:1008141819487https://dblp.org/rec/journals/jcamd/Schleifer00URL#6396260Klaus-Jürgen SchleiferE. TotPharmacophore modelling of structurally unusual diltiazem mimics at L-type calcium channels.J. Comput. Aided Mol. Des.145427-4332000Journal Articlesclosedjournals/jcamd/SchleiferT0010.1023/A:1008188505899https://doi.org/10.1023/A:1008188505899https://dblp.org/rec/journals/jcamd/SchleiferT00URL#6396261Gisbert SchneiderMan-Ling LeeMartin StahlPetra SchneiderDe novo design of molecular architectures by evolutionary assembly of drug-derived building blocks.J. Comput. Aided Mol. Des.145487-4942000Journal Articlesclosedjournals/jcamd/SchneiderLSS0010.1023/A:1008184403558https://doi.org/10.1023/A:1008184403558https://dblp.org/rec/journals/jcamd/SchneiderLSS00URL#6396262Wolfgang SipplReceptor-based 3D QSAR analysis of estrogen receptor ligands - merging the accuracy of receptor-based alignments with the computational efficiency of ligand-based methods.J. Comput. Aided Mol. Des.146559-5722000Journal Articlesclosedjournals/jcamd/Sippl0010.1023/A:1008115913787https://doi.org/10.1023/A:1008115913787https://dblp.org/rec/journals/jcamd/Sippl00URL#6396263Takahiro SuzukiMasaru IshidaWalter M. F. FabianClassical QSAR and comparative molecular field analyses of the host-guest interaction of organic molecules with cyclodextrins.J. Comput. Aided Mol. Des.147669-6782000Journal Articlesclosedjournals/jcamd/SuzukiIF0010.1023/A:1008103122313https://doi.org/10.1023/A:1008103122313https://dblp.org/rec/journals/jcamd/SuzukiIF00URL#6396264David B. TurnerPeter Willett 0002Evaluation of the EVA descriptor for QSAR studies: 3. The use of a genetic algorithm to search for models with enhanced predictive properties (EVA_GA).J. Comput. Aided Mol. Des.1411-212000Journal Articlesclosedjournals/jcamd/TurnerW0010.1023/A:1008180020974https://doi.org/10.1023/A:1008180020974https://dblp.org/rec/journals/jcamd/TurnerW00URL#6396265Gennady VerkhivkerDjamal BouzidaDaniel K. GehlhaarPaul A. RejtoSandra ArthursAnthony B. ColsonStephan T. FreerVeda LarsonBrock A. LutyTami MarronePeter W. RoseDeciphering common failures in molecular docking of ligand-protein complexes.J. Comput. Aided Mol. Des.148731-7512000Journal Articlesclosedjournals/jcamd/VerkhivkerBGRACFLLMR0010.1023/A:1008158231558https://doi.org/10.1023/A:1008158231558https://dblp.org/rec/journals/jcamd/VerkhivkerBGRACFLLMR00URL#6396266J. Willem M. NissinkMarcel L. VerdonkGerhard KlebeSimple knowledge-based descriptors to predict protein-ligand interactions. Methodology and validation.J. Comput. Aided Mol. Des.148787-8032000Journal Articlesclosedjournals/jcamd/WillemNVK0010.1023/A:1008109717641https://doi.org/10.1023/A:1008109717641https://dblp.org/rec/journals/jcamd/WillemNVK00URL#6396267Roland G. WinklerS. FioravantiG. CiccottiC. MargheritisM. VillaHydration of beta-cyclodextrin: A molecular dynamics simulation study.J. Comput. Aided Mol. Des.147659-6672000Journal Articlesclosedjournals/jcamd/WinklerFCMV0010.1023/A:1008155230143https://doi.org/10.1023/A:1008155230143https://dblp.org/rec/journals/jcamd/WinklerFCMV00URL#6396268Jian Hui WuChristopher A. ReynoldsCyclophosphamides as hypoxia-activated diffusible cytotoxins: A theoretical study.J. Comput. Aided Mol. Des.144307-3162000Journal Articlesclosedjournals/jcamd/WuR0010.1023/A:1008128023564https://doi.org/10.1023/A:1008128023564https://dblp.org/rec/journals/jcamd/WuR00URL#6396269Hülya YekelerAb initio study on tautomerism of 2-thiouracil in the gas phase and in solution.J. Comput. Aided Mol. Des.143243-2502000Journal Articlesclosedjournals/jcamd/Yekeler0010.1023/A:1008132202838https://doi.org/10.1023/A:1008132202838https://dblp.org/rec/journals/jcamd/Yekeler00URL#6396270