Automated large-scale file preparation, docking, and scoring: Evaluation of ITScore and STScore using the 2012 community structure-activity resource benchmark

Journal of Chemical Information and Modeling

Volumn 53, Issue 8, 2013, Pages 1905-1914

  Grinter, Sam Z ^a,b   Yan, Chengfei ^a,b   Huang, Sheng You ^b   Jiang, Lin ^b   Zou, Xiaoqin ^a,b,c  

^a UNIVERSITY OF MISSOURI   (United States)

^b UNIVERSITY OF MISSOURI   (United States)

^c University of Missouri   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CRYSTALS; FORECASTING; IMPORTANCE SAMPLING; KNOWLEDGE BASED SYSTEMS; LIGANDS; PROTEINS;

ACADEMIC COMMUNITY; BINDING AFFINITIES; CANONICALIZATION; COMMUNITY STRUCTURES; CONFORMATIONAL SAMPLINGS; KNOWLEDGE BASED; PROTEIN CONFORMATION; SCORING FUNCTIONS;

FUNCTION EVALUATION;

AUTOMATION; DRUG DATABASE; EVALUATION STUDY; INFORMATION PROCESSING; MOLECULAR DOCKING; PROCEDURES; PROTEIN CONFORMATION; STRUCTURE ACTIVITY RELATION; X RAY CRYSTALLOGRAPHY; ARTICLE; METHODOLOGY;

AUTOMATIC DATA PROCESSING; AUTOMATION; CRYSTALLOGRAPHY, X-RAY; DATABASES, PHARMACEUTICAL; MOLECULAR DOCKING SIMULATION; PROTEIN CONFORMATION; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84883240307     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400045v     Document Type: Article

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