Sensitivity of an empirical affinity scoring function to changes in receptor-ligand complex conformations

European Journal of Pharmaceutical Sciences

Volumn 14, Issue 1, 2001, Pages 87-95

  Marelius, John ^a   Ljungberg, Kajsa B ^a   Åqvist, Johan ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

Ligand binding; Molecular docking; Molecular dynamics simulation; Scoring function

Indexed keywords

CONFORMATIONS; HYDROGEN BONDS; MOLECULAR DYNAMICS;

RETINOL BINDING PROTEINS;

DRUG PRODUCTS;

ARABINOSE; DOCKING PROTEIN; LIGAND; METHOTREXATE; PROTEIN; RETINOL; RETINOL BINDING PROTEIN;

ARTICLE; BINDING AFFINITY; BINDING SITE; CALCULATION; CONFORMATIONAL TRANSITION; HYDROGEN BOND; LIGAND BINDING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; RECEPTOR AFFINITY; SIMULATION;

ALGORITHMS; HYDROGEN BONDING; LIGANDS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROTEIN BINDING; RECEPTORS, DRUG; RETINOL-BINDING PROTEINS; TEMPERATURE;

EID: 0034940801     PISSN: 09280987     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0928-0987(01)00162-2     Document Type: Article

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