Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility

Journal of Computational Chemistry

Volumn 31, Issue 6, 2010, Pages 1224-1235

  Borrelli, Kenneth W ^a   Benjamin, Cossins ^a   Victor, Guallar ^a  

^a BARCELONA SUPERCOMPUTING CENTER   (Spain)

Author keywords

Docking; Drug discovery; Flexibility; Flexible ligands; Force field; Induced fit; Protein ligand docking; Side chain prediction

Indexed keywords

DRUG DISCOVERY; FLEXIBLE LIGANDS; FORCE FIELDS; INDUCED FIT; PROTEIN-LIGAND DOCKING; SIDE-CHAIN;

COMPLEXATION; DOCKING; FORECASTING; MECHANICS; MONTE CARLO METHODS; PROTEINS;

LIGANDS;

LIGAND; PROTEIN;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ENZYME SPECIFICITY; PROTEIN BINDING;

COMPUTER SIMULATION; LIGANDS; MODELS, CHEMICAL; PROTEIN BINDING; PROTEINS; SUBSTRATE SPECIFICITY;

EID: 77950591112     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21409     Document Type: Article

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