Solvated interaction energy (SIE) for scoring protein-ligand binding affinities. 2. benchmark in the CSAR-2010 scoring exercise

Journal of Chemical Information and Modeling

Volumn 51, Issue 9, 2011, Pages 2066-2081

  Sulea, Traian ^a   Cui, Qizhi ^a   Purisima, Enrico O ^a  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; FORECASTING; HYDROGEN BONDS; INTERFACE STATES; LIGANDS; METAL IONS; METALS; MOLECULAR DYNAMICS; PROTEINS;

COMMUNITY STRUCTURES; CONFIGURATIONAL ENTROPY; INTERACTION ENERGIES; LINEAR INTERACTION ENERGIES (LIE); MEAN UNSIGNED ERRORS; NONBONDED INTERACTION; PROTEIN-LIGAND BINDING AFFINITIES; PROTEIN-LIGAND COMPLEXES;

BINDING ENERGY;

LIGAND; METAL; PROTEIN;

ARTICLE; CALIBRATION; CHEMISTRY; ENTROPY; SOLUBILITY; STRUCTURE ACTIVITY RELATION;

CALIBRATION; ENTROPY; LIGANDS; METALS; PROTEINS; SOLUBILITY; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 80053334687     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci2000242     Document Type: Article

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