Computational ligand-based rational design: Role of conformational sampling and force fields in model development

MedChemComm

Volumn 2, Issue 5, 2011, Pages 356-370

  Shim, Jihyun ^a   MacKerell Jr , Alexander D ^a  

^a HSF II   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

LIGAND;

ANALYTIC METHOD; BIOLOGICAL ACTIVITY; CHEMICAL STRUCTURE; COMPUTATIONAL LIGAND BASED RATIONAL DESIGN; CONFORMATIONAL TRANSITION; DRUG DEVELOPMENT; ENERGY YIELD; EXPERIMENTAL MODEL; FORCE; MATHEMATICAL COMPUTING; MOLECULAR MECHANICS; PHARMACOPHORE; PHYSICAL CHEMISTRY; PREDICTION; PRIORITY JOURNAL; PROCESS DESIGN; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REVIEW; SAMPLING; SEQUENCE ALIGNMENT; STRUCTURE ACTIVITY RELATION;

EID: 79959572607     PISSN: 20402503     EISSN: 20402511     Source Type: Journal    
DOI: 10.1039/c1md00044f     Document Type: Review

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