Generation of Receptor Structural Ensembles for Virtual Screening Using Binding Site Shape Analysis and Clustering

Chemical Biology and Drug Design

Volumn 80, Issue 2, 2012, Pages 182-193

  Osguthorpe, David J ^a   Sherman, Woody ^b   Hagler, Arnold T ^a,c  

^a Shifa Biomedical   (United States)

^b SCHRÖDINGER INC   (United States)

^c UNIVERSITY OF MASSACHUSETTS   (United States)

Author keywords

Binding site volume; Clustering; Docking; Molecular dynamics

Indexed keywords

ANDROGEN RECEPTOR; CYCLIN DEPENDENT KINASE 2; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE; RECEPTOR;

ALGORITHM; ARTICLE; CRYSTAL STRUCTURE; DRUG ACTIVITY; DRUG BINDING SITE; DRUG SCREENING; ENZYME STRUCTURE; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN STRUCTURE; SIMULATION; VIRTUAL REALITY;

BINDING SITES; CLUSTER ANALYSIS; CYCLIN-DEPENDENT KINASE 2; DRUG DESIGN; ENZYME INHIBITORS; HIV PROTEASE; HIV-1; HUMANS; LIGANDS; MOLECULAR DYNAMICS SIMULATION; PROTEIN CONFORMATION; RECEPTORS, ANDROGEN;

EID: 84864000092     PISSN: 17470277     EISSN: 17470285     Source Type: Journal    
DOI: 10.1111/j.1747-0285.2012.01396.x     Document Type: Article

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