Computational fragment-based screening using RosettaLigand: the SAMPL3 challenge

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 5, 2012, Pages 603-616

  Kumar, Ashutosh ^a   Zhang, Kam Y J ^a  

^a RIKEN   (Japan)

Author keywords

Fragment based drug design; Molecular docking; Partial charges; Receptor flexibility; Scoring function

Indexed keywords

DIGITAL LIBRARIES; PROTEINS;

DRUG DESIGN; FRAGMENT BASED DRUG DESIGN; FRAGMENT-BASED SCREENINGS; MOLECULAR DOCKING; PARTIAL CHARGES; RECEPTOR FLEXIBILITY; SCORING FUNCTIONS; SCREENING PROTOCOL; TESTING ENVIRONMENT; VIRTUAL SCREENING;

LIGANDS;

LIGAND; TRYPSIN INHIBITOR;

ACCURACY; BINDING SITE; CALCULATION; COMPUTER PROGRAM; CONFERENCE PAPER; CONFORMATION; CRYSTAL STRUCTURE; DRUG SCREENING; DRUG STRUCTURE; MOLECULAR DOCKING; PRIORITY JOURNAL; ROSETTALIGAND; SCORING SYSTEM;

EID: 84863111926     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-011-9523-0     Document Type: Conference Paper

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