Computational prediction of metabolism: Sites, products, SAR, P450 enzyme dynamics, and mechanisms

Journal of Chemical Information and Modeling

Volumn 52, Issue 3, 2012, Pages 617-648

  Kirchmair, Johannes ^a   Williamson, Mark J ^a   Tyzack, Jonathan D ^a   Tan, Lu ^b   Bond, Peter J ^a   Bender, Andreas ^a   Glen, Robert C ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AGRICULTURAL CHEMICALS; BIOCHEMISTRY; COMPUTATIONAL METHODS; DATA MINING; ENZYME KINETICS; EXPERT SYSTEMS; FORECASTING; LIGANDS; MACHINE LEARNING; METABOLITES; MOLECULAR DYNAMICS; MOLECULAR GRAPHICS;

COMPUTATIONAL PREDICTIONS; EXPERIMENTAL APPROACHES; EXPERIMENTAL INVESTIGATIONS; METABOLIC TRANSFORMATIONS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR INTERACTION FIELDS; NUTRITIONAL SUPPLEMENTS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS;

METABOLISM;

CYTOCHROME P450; LIGAND; XENOBIOTIC AGENT;

ANIMAL; BINDING SITE; BIOLOGY; CHEMISTRY; HUMAN; METABOLISM; METHODOLOGY; REVIEW; STRUCTURE ACTIVITY RELATION;

ANIMALS; BINDING SITES; COMPUTATIONAL BIOLOGY; CYTOCHROME P-450 ENZYME SYSTEM; HUMANS; LIGANDS; STRUCTURE-ACTIVITY RELATIONSHIP; XENOBIOTICS;

EID: 84859178050     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci200542m     Document Type: Review

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