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

ABSTRACT: Metabolism of xenobiotics remains a central challenge for the discovery and development of drugs, cosmetics, nutritional supplements, and agrochemicals. Metabolic transformations are frequently related to the incidence of toxic effects that may result from the emergence of reactive species, the systemic accumulation of metabolites, or by induction of metabolic pathways. Experimental investigation of the metabolism of small organic molecules is particularly resource demanding; hence, computational methods are of considerable interest to complement experimental approaches. This review provides a broad overview of structure- and ligand-based computational methods for the prediction of xenobiotic metabolism. Current computational approaches to address xenobiotic metabolism are discussed from t

SUBMITTER: Kirchmair J 

PROVIDER: S-EPMC3317594 | biostudies-literature | 2012 Mar

REPOSITORIES: biostudies-literature