Improving docking results via reranking of ensembles of ligand poses in multiple X-ray protein conformations with MM-GBSA

Journal of Chemical Information and Modeling

Volumn 54, Issue 10, 2014, Pages 2697-2717

  Greenidge, P A ^a   Kramer, C ^b   Mozziconacci, J C ^c   Sherman, W ^c  

^a Novartis Pharma AG   (Switzerland)

^b UNIVERSITY OF INNSBRUCK   (Austria)

^c SCHRÖDINGER INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; MOLECULAR MODELING; PROTEINS;

BINDING AFFINITIES; DOCKING SCORING FUNCTION; HIGH QUALITY DATA; PROTEIN CONFORMATION; PROTEIN FLEXIBILITY; PROTEIN PREPARATIONS; SCORING FUNCTIONS; VIRTUAL SCREENING;

LIGANDS;

ENZYME INHIBITOR; LIGAND; MOLECULAR LIBRARY; PROTEIN; PROTEIN BINDING;

ALGORITHM; ANIMAL; ANTAGONISTS AND INHIBITORS; BINDING SITE; BOVINE; CHEMISTRY; COMPUTER INTERFACE; COMPUTER PROGRAM; CONFORMATION; HIGH THROUGHPUT SCREENING; HUMAN; METHODOLOGY; MOLECULAR DOCKING; MOLECULAR LIBRARY; PLIABILITY; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; ANIMALS; BINDING SITES; CATTLE; CRYSTALLOGRAPHY, X-RAY; ENZYME INHIBITORS; HIGH-THROUGHPUT SCREENING ASSAYS; HUMANS; LIGANDS; MOLECULAR CONFORMATION; MOLECULAR DOCKING SIMULATION; PLIABILITY; PROTEIN BINDING; PROTEINS; RESEARCH DESIGN; SMALL MOLECULE LIBRARIES; SOFTWARE; THERMODYNAMICS; USER-COMPUTER INTERFACE;

EID: 84908247531     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci5003735     Document Type: Article

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