MM/GBSA binding energy prediction on the PDBbind data set: Successes, failures, and directions for further improvement

Journal of Chemical Information and Modeling

Volumn 53, Issue 1, 2013, Pages 201-209

  Greenidge, Paulette A ^a   Kramer, Christian ^a   Mozziconacci, Jean Christophe ^b   Wolf, Romain M ^a  

^a NOVARTIS PHARMA AG   (Switzerland)

^b SCHRÖDINGER INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; FAILURE (MECHANICAL); FREE ENERGY; LIGANDS; MOLECULAR MECHANICS; PROTEINS;

BINDING AFFINITIES; ENERGY PREDICTION; EXPLICIT SOLVENTS; FLAWED STRUCTURE; PROTEIN FAMILY; PROTEIN-LIGAND BINDING AFFINITIES; PROTEIN-LIGAND COMPLEXES; VISUAL ANALYSIS;

BINDING ENERGY;

HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE; KYNOSTATIN 272; LIGAND; OLIGOPEPTIDE; P16 PROTEASE, HUMAN IMMUNODEFICIENCY VIRUS 1; PROTEIN; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ENTROPY; HYDROGEN BOND; METABOLISM; PROTEIN CONFORMATION; PROTEIN DATABASE; SURFACE PROPERTY; THERMODYNAMICS;

DATABASES, PROTEIN; ENTROPY; HIV PROTEASE; HYDROGEN BONDING; LIGANDS; MODELS, MOLECULAR; OLIGOPEPTIDES; PROTEIN CONFORMATION; PROTEINS; SURFACE PROPERTIES; THERMODYNAMICS; WATER;

MLCS; MLOWN;

EID: 84873047704     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci300425v     Document Type: Article

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