Docking and scoring with ICM: The benchmarking results and strategies for improvement

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 6, 2012, Pages 675-686

  Neves, Marco A C ^a,b   Totrov, Maxim ^c   Abagyan, Ruben ^a,c  

^a UNIVERSITY OF CALIFORNIA SAN DIEGO   (United States)

^b UNIVERSITY OF COIMBRA   (Portugal)

^c MOLSOFT LLC   (United States)

Author keywords

Docking; ICM; Internal coordinate mechanics; Scoring; Structure based drug design; Virtual ligand screening

Indexed keywords

LIGANDS;

DOCKING; FLEXIBLE DOCKING; INTERNAL COORDINATE MECHANIC; INTERNAL COORDINATE MECHANIC SOFTWARE; INTERNAL COORDINATES; LIGAND BINDING MODE; SCORING; STRUCTURE BASED DRUG DESIGNS; VIRTUAL LIGAND SCREENING;

BINDING ENERGY;

ACCURACY; ARTICLE; ATOM; BINDING SITE; COMPUTER PROGRAM; CONFORMATIONAL TRANSITION; CRYSTAL STRUCTURE; HYDROGEN BOND; HYDROPHOBICITY; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR RECOGNITION; PREDICTION; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN CONFORMATION; QUALITY CONTROL; RECEIVER OPERATING CHARACTERISTIC; SCORING SYSTEM; SENSITIVITY AND SPECIFICITY;

EID: 84865265287     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-012-9547-0     Document Type: Article

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