Experimental versus predicted affinities for ligand binding to estrogen receptor: Iterative selection and rescoring of docked poses systematically improves the correlation

Journal of Computer-Aided Molecular Design

Volumn 27, Issue 8, 2013, Pages 707-721

  Wright, James S ^a   Anderson, James M ^a   Shadnia, Hooman ^b   Durst, Tony ^c   Katzenellenbogen, John A ^d  

^a CARLETON UNIVERSITY   (Canada)

^b Chemical Computing Group   (Canada)

^c UNIVERSITY OF OTTAWA   (Canada)

^d UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

Docking; Estrogen receptor; Iterative rescoring; Scoring

Indexed keywords

BINDING ENERGY; ITERATIVE METHODS; MULTIPLE LINEAR REGRESSION;

BINDING MODES; DOCKING; ERΑ; ESTROGEN RECEPTOR; ITERATIVE RESCORING; LIGAND BINDING; PROTEIN RECEPTORS; RELATIVE BINDING AFFINITY; SCORING; SCORING FUNCTIONS;

LIGANDS;

ESTRADIOL; ESTROGEN RECEPTOR ALPHA;

ARTICLE; BINDING AFFINITY; COMPUTER PREDICTION; DRUG SCREENING; HYDROGEN BOND; LIGAND BINDING; MOLECULAR DOCKING; MULTIPLE LINEAR REGRESSION ANALYSIS; PRIORITY JOURNAL; VIRTUAL REALITY;

BINDING SITES; ESTROGEN RECEPTOR ALPHA; HUMANS; HYDROGEN BONDING; LIGANDS; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; THERMODYNAMICS;

EID: 84884672908     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-013-9670-6     Document Type: Article

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