Combining in silico and in cerebro approaches for virtual screening and pose prediction in SAMPL4

Journal of Computer-Aided Molecular Design

Volumn 28, Issue 4, 2014, Pages 363-373

  Voet, Arnout R D ^a   Kumar, Ashutosh ^a   Berenger, Francois ^a   Zhang, Kam Y J ^a  

^a RIKEN   (Japan)

Author keywords

Computer aided drug design; Electrostatic similarity; EleKit; Molecular docking; Pharmacophore modeling; Pose prediction; Virtual screening

Indexed keywords

FORECASTING; PHARMACODYNAMICS;

COMPUTER AIDED DRUG DESIGN; DRUG DESIGN; ELECTROSTATIC SIMILARITY; ELEKIT; IN-SILICO; MOLECULAR DOCKING; PERFORMANCE; PHARMACOPHORE MODELS; POSE PREDICTIONS; VIRTUAL SCREENING;

ELECTROSTATICS;

INTEGRASE; INTEGRASE INHIBITOR; PROTEIN BINDING;

ARTICLE; COMPUTER AIDED DESIGN; COMPUTER MODEL; DRUG BINDING SITE; DRUG TARGETING; MOLECULAR DOCKING; PHARMACOPHORE; PRIORITY JOURNAL; VIRTUAL REALITY; VIRTUAL SCREENING; CHEMISTRY; COMPUTER PROGRAM; DRUG DESIGN; ENZYMOLOGY; HIV INFECTIONS; HUMAN; HUMAN IMMUNODEFICIENCY VIRUS 1; METABOLISM; VIROLOGY;

COMPUTER-AIDED DESIGN; DRUG DESIGN; HIV INFECTIONS; HIV INTEGRASE; HIV INTEGRASE INHIBITORS; HIV-1; HUMANS; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; SOFTWARE;

EID: 84902795326     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-013-9702-2     Document Type: Article

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