Docking and Scoring with Target-Specific Pose Classifier Succeeds in Native-Like Pose Identification but Not Binding Affinity Prediction in the CSAR 2014 Benchmark Exercise

Journal of Chemical Information and Modeling

Volumn 56, Issue 6, 2016, Pages 1032-1041

  Politi, Regina ^a,b   Convertino, Marino ^b   Popov, Konstantin ^b   Dokholyan, Nikolay V ^b   Tropsha, Alexander ^a  

^a UNC Hamner Institute for Drug Safety Sciences   (United States)

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

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; BINDING ENERGY; COMPUTATIONAL CHEMISTRY; DIGITAL LIBRARIES; FORECASTING; LIGANDS; MOLECULAR GRAPHICS;

BINDING AFFINITIES; CONGENERIC SERIES; METHYLTRANSFERASES; PREDICTION ACCURACY; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS; RELATIVE BINDING AFFINITY; SPEARMAN CORRELATION COEFFICIENTS; SPLEEN TYROSINE KINASE;

GESTURE RECOGNITION;

BLOOD CLOTTING FACTOR 10A; LIGAND; PROTEIN; PROTEIN BINDING; PROTEIN KINASE SYK; TRANSFER RNA METHYLTRANSFERASE;

BENCHMARKING; CHEMISTRY; COMPUTER INTERFACE; METABOLISM; MOLECULAR DOCKING; PRECLINICAL STUDY; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

BENCHMARKING; DRUG EVALUATION, PRECLINICAL; FACTOR XA; LIGANDS; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; PROTEINS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SYK KINASE; TRNA METHYLTRANSFERASES; USER-COMPUTER INTERFACE;

EID: 84976418092     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.5b00751     Document Type: Article

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