Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database

Journal of Computational Chemistry

Volumn 32, Issue 4, 2011, Pages 742-755

  Plewczynski, Dariusz ^a   Łaźniewski, Michał ^a,b   Augustyniak, Rafał ^a,b   Ginalski, Krzysztof ^a  

^a UNIVERSITY OF WARSAW   (Poland)

^b MEDICAL UNIVERSITY OF WARSAW   (Poland)

Author keywords

molecular recognition; PDBbind database; protein ligand docking; scoring functions; software evaluation

Indexed keywords

AUTODOCK; BINDING AFFINITIES; BIOLOGICAL TESTING; COMMONLY USED; CONFORMATIONAL SPACE; DATA SETS; DOCKING PROGRAMS; DOCKING SCORE; DRUG DESIGN; IN-VITRO; LIGAND BINDING; LIGAND CONFORMATIONS; PDBBIND DATABASE; PROTEIN FAMILY; PROTEIN LIGANDS; PROTEIN-LIGAND DOCKING; PROTEIN-LIGAND INTERACTIONS; ROOT MEAN SQUARE DEVIATIONS; ROOT-MEAN-SQUARE DISTANCES; SCORING FUNCTIONS; SOFTWARE EVALUATION; SPEED-UPS; TIME FRAME;

BINDING ENERGY; COMPLEXATION; COMPUTER SOFTWARE SELECTION AND EVALUATION; CONFORMATIONS; DATA PROCESSING; DATABASE SYSTEMS; DOCKING; GOLD COMPOUNDS; MOLECULAR BIOLOGY; MOLECULAR MODELING; MOLECULAR RECOGNITION; PROTEINS;

LIGANDS;

LIGAND; PROTEIN;

ALGORITHM; CHEMISTRY; COMPARATIVE STUDY; COMPUTER PROGRAM; EVALUATION; METABOLISM; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN DATABASE; REVIEW;

ALGORITHMS; DATABASES, PROTEIN; LIGANDS; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEINS; SOFTWARE;

EID: 79251524915     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21643     Document Type: Review

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