Combined application of cheminformatics- and physical force field-based scoring functions improves binding affinity prediction for CSAR data sets

Journal of Chemical Information and Modeling

Volumn 51, Issue 9, 2011, Pages 2027-2035

  Hsieh, Jui Hua ^a   Yin, Shuangye ^b   Liu, Shubin ^c   Sedykh, Alexander ^a   Dokholyan, Nikolay V ^b   Tropsha, Alexander ^a  

^a University of North Carolina   (United States)

^b UNIVERSITY OF NORTH CAROLINA SCHOOL OF MEDICINE   (United States)

^c UNIVERSITY OF NORTH CAROLINA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENCHMARKING; BINDING ENERGY; FORECASTING; IONS;

BINDING AFFINITIES; CHEMICAL FEATURES; CONSENSUS SCORING; NON-COVALENT INTERACTION; PREDICTION ACCURACY; QUANTITATIVE STRUCTURES; SCORING FUNCTIONS; SQUARED CORRELATION COEFFICIENTS;

LIGANDS;

LIGAND;

ARTICLE; BINDING SITE; CHEMICAL MODEL; STRUCTURE ACTIVITY RELATION;

BINDING SITES; LIGANDS; MODELS, CHEMICAL; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 80053337594     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci200146e     Document Type: Article

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