Potentially increasing the metabolic stability of drug candidates via computational site of metabolism prediction by CYP2C9: The utility of incorporating protein flexibility via an ensemble of structures

European Journal of Medicinal Chemistry

Volumn 46, Issue 9, 2011, Pages 3953-3963

  Danielson, Matthew L ^a   Desai, Prashant V ^b   Mohutsky, Michael A ^b   Wrighton, Steven A ^b,c   Lill, Markus A ^a  

^a PURDUE UNIVERSITY   (United States)

^b ELI LILLY AND COMPANY   (United States)

^c W925 Miramar Drive East Troy ^*  (United States)

Author keywords

Computational chemistry; CYP2C9; Docking; Metabolism; Protein flexibility

Indexed keywords

CYTOCHROME P450 2C9;

ACCURACY; ARTICLE; AUTODOCK VINA DOCKING; METABOLISM; MODEL; MOLECULAR DOCKING; MOLECULAR DYNAMICS; NEIGHBORING ATOM TYPE; POTENTIAL SITE OF METABOLISM; PREDICTION; PROTEIN ANALYSIS; PROTEIN FLEXIBILITY; PROTEIN STRUCTURE; REACTION TIME; SOLVENT ACCESSIBLE SURFACE AREA;

ARYL HYDROCARBON HYDROXYLASES; HUMANS; LIGANDS; MODELS, MOLECULAR; PROTEIN CONFORMATION;

EID: 80052949153     PISSN: 02235234     EISSN: 17683254     Source Type: Journal    
DOI: 10.1016/j.ejmech.2011.05.067     Document Type: Article

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