Iterative Knowledge-Based Scoring Functions Derived from Rigid and Flexible Decoy Structures: Evaluation with the 2013 and 2014 CSAR Benchmarks

Journal of Chemical Information and Modeling

Volumn 56, Issue 6, 2016, Pages 1013-1021

  Yan, Chengfei ^a   Grinter, Sam Z ^a   Merideth, Benjamin Ryan ^a   Ma, Zhiwei ^a   Zou, Xiaoqin ^a  

^a UNIVERSITY OF MISSOURI   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; COMPLEXATION; FORECASTING; GRAPHIC METHODS; ITERATIVE METHODS; KNOWLEDGE BASED SYSTEMS; LIGANDS; PROTEINS;

BINDING AFFINITIES; GRAPH-BASED METHODS; KNOWLEDGE BASED; PROTEIN FAMILY; PROTEIN-LIGAND COMPLEXES; ROOT MEAN SQUARE DEVIATIONS; SCORING FUNCTIONS; TRAINING SETS;

FUNCTION EVALUATION;

LIGAND; PROTEIN; PROTEIN BINDING;

BENCHMARKING; CHEMISTRY; DRUG DEVELOPMENT; EVALUATION STUDY; METABOLISM; MOLECULAR DOCKING; PROCEDURES; PROTEIN CONFORMATION; STRUCTURE ACTIVITY RELATION;

BENCHMARKING; DRUG DISCOVERY; LIGANDS; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEINS; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84976482811     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.5b00504     Document Type: Article

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