A molecular-modeling toolbox aimed at bridging the gap between medicinal chemistry and computational sciences

International Journal of Molecular Sciences

Volumn 14, Issue 1, 2013, Pages 684-700

  Eid, Sameh ^a   Zalewski, Adam ^a   Smieško, Martin ^a   Ernst, Beat ^a   Vedani, Angelo ^a  

^a UNIVERSITY OF BASEL   (Switzerland)

Author keywords

Computer aided drug discovery; Molecular dynamics; Multi dimensional QSAR; Single click molecular modeling; Structure based design

Indexed keywords

ARTICLE; BINDING AFFINITY; COMPUTER MODEL; COMPUTER PROGRAM; DRUG DESIGN; DRUG DEVELOPMENT; DRUG RESEARCH; LIGAND BINDING; MATHEMATICAL COMPUTING; MATHEMATICAL MODEL; MOLECULAR DYNAMICS; MOLECULAR MODEL; PROTEIN BINDING; PROTEIN INTERACTION; PROTEIN STRUCTURE; BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; HUMAN; MEDICINAL CHEMISTRY; METABOLISM; MOLECULAR LIBRARY; PROCEDURES; PROTEIN TERTIARY STRUCTURE; REPRODUCIBILITY; SOFTWARE; STRUCTURE ACTIVITY RELATION;

ADHESIN; FIMBRIA PROTEIN; FIMH PROTEIN, E COLI; MOLECULAR LIBRARY; PROTEIN; PROTEIN BINDING;

ADHESINS, ESCHERICHIA COLI; CHEMISTRY, PHARMACEUTICAL; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; DRUG DESIGN; DRUG DISCOVERY; FIMBRIAE PROTEINS; HUMANS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PROTEIN BINDING; PROTEIN STRUCTURE, TERTIARY; PROTEINS; REPRODUCIBILITY OF RESULTS; SMALL MOLECULE LIBRARIES; SOFTWARE; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84872171939     PISSN: 16616596     EISSN: 14220067     Source Type: Journal    
DOI: 10.3390/ijms14010684     Document Type: Article

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