Docking performance of the glide program as evaluated on the Astex and DUD datasets: A complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glide

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 6, 2012, Pages 787-799

  Repasky, Matthew P ^a   Murphy, Robert B ^a   Banks, Jay L ^a   Greenwood, Jeremy R ^a   Tubert Brohman, Ivan ^a   Bhat, Sathesh ^a   Friesner, Richard A ^b  

^a SCHRÖDINGER INC   (United States)

^b Och Spine at New York Presbyterian Hospitals   (United States)

Author keywords

Astex; Docking; DUD; Glide; Virtual screening; WaterMap; WScore

Indexed keywords

PROTEINS;

AREA UNDER THE ROC CURVE; ASTEX; BEST PRACTICES; DOCKING; DUD; GLIDE; PERFORMANCE; VIRTUAL SCREENING; WATERMAP; WSCORE;

LIGANDS;

ACCURACY; AROMATIZATION; ARTICLE; ATOM; BINDING SITE; COMPLEX FORMATION; CONFORMATIONAL TRANSITION; CRYSTAL STRUCTURE; EVALUATION RESEARCH; HYDROGEN BOND; LIGAND BINDING; MOLECULAR DOCKING; PREDICTION; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN DATA BANK; RECEIVER OPERATING CHARACTERISTIC; SCORING SYSTEM; SENSITIVITY AND SPECIFICITY; STEREOCHEMISTRY; TAUTOMER;

EID: 84865212063     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-012-9575-9     Document Type: Article

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