Detailed analysis of grid-based molecular docking: A case study of CDOCKER - A CHARMm-based MD docking algorithm

Journal of Computational Chemistry

Volumn 24, Issue 13, 2003, Pages 1549-1562

  Wu, Guosheng ^a   Robertson, Daniel H ^a   Brooks, Charles L ^b   Vieth, Michal ^a  

^a ELI LILLY AND COMPANY   (United States)

^b SCRIPPS RESEARCH INSTITUTE   (United States)

Author keywords

CDOCKER; CHARMm; Grid approximations; MD docking; p value

Indexed keywords

ALGORITHMS; APPROXIMATION THEORY; ATOMIC PHYSICS; BINDING ENERGY; CALCULATIONS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PROTEINS; SIMULATED ANNEALING; STATISTICAL METHODS;

ATOMIC DOCKINGS; DOCKING ALGORITHM; GRID BASED APPROXIMATIONS; GRID BASED PROTOCOLS; MOLECULAR DOCKING; PROTEIN LIGAND DOCKING;

MOLECULAR PHYSICS;

LIGAND; PROTEIN;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; PROTEIN BINDING; THERMODYNAMICS;

ALGORITHMS; COMPUTER SIMULATION; LIGANDS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN BINDING; PROTEINS; THERMODYNAMICS;

EID: 0041781898     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10306     Document Type: Article

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