Assessing an ensemble docking-based virtual screening strategy for kinase targets by considering protein flexibility

Journal of Chemical Information and Modeling

Volumn 54, Issue 10, 2014, Pages 2664-2679

  Tian, Sheng ^a,c   Sun, Huiyong ^a   Pan, Peichen ^b   Li, Dan ^b   Zhen, Xuechu ^c   Li, Youyong ^a   Hou, Tingjun ^a,b  

^a SOOCHOW UNIVERSITY   (China)

^b ZHEJIANG UNIVERSITY   (China)

^c MEDICAL COLLEGE OF SOOCHOW UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALS; ENZYMES; MOLECULAR DYNAMICS; MOLECULAR MODELING;

BAYESIAN CLASSIFICATION; MOLECULAR DYNAMICS SIMULATIONS; MULTIPLE REPRESENTATIVES; PREDICTION ACCURACY; PROTEIN FLEXIBILITY; RECEPTOR FLEXIBILITY; STRUCTURAL CLUSTERING; VIRTUAL SCREENING STRATEGIES;

CRYSTAL STRUCTURE;

ANAPLASTIC LYMPHOMA KINASE; CDK2 PROTEIN, HUMAN; CYCLIN DEPENDENT KINASE 2; LIGAND; PROTEIN BINDING; PROTEIN KINASE INHIBITOR; PROTEIN TYROSINE KINASE; VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR-2, HUMAN; VASCULOTROPIN RECEPTOR 2;

ANTAGONISTS AND INHIBITORS; BAYES THEOREM; BINDING SITE; CHEMISTRY; CLUSTER ANALYSIS; COMPUTER INTERFACE; HIGH THROUGHPUT SCREENING; HUMAN; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PLIABILITY; PROTEIN CONFORMATION; X RAY CRYSTALLOGRAPHY;

BAYES THEOREM; BINDING SITES; CLUSTER ANALYSIS; CRYSTALLOGRAPHY, X-RAY; CYCLIN-DEPENDENT KINASE 2; HIGH-THROUGHPUT SCREENING ASSAYS; HUMANS; LIGANDS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PLIABILITY; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN KINASE INHIBITORS; RECEPTOR PROTEIN-TYROSINE KINASES; USER-COMPUTER INTERFACE; VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR-2;

EID: 84908257532     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci500414b     Document Type: Article

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