This article is cited in 23 papers

Computer-aided prediction of xenobiotic metabolism in humans

V. M. Bezhentsev^a, O. A. Tarasova^a, A. V. Dmitriev^a, A. V. Rudik^a, A. A. Lagunin^ba, D. A. Filimonov^a, V. V. Poroikov<sup>a

a</sup> Institute of Biomedical Chemistry, Moscow
^b Russian National Research Medical University named after N. I. Pirogov

Abstract: The review describes the main databases containing information about the metabolism of xenobiotics, including data on drug metabolism, metabolic enzymes, schemes of biotransformation and the structures of some substrates and metabolites. Computational approaches used to predict the interaction of xenobiotics with metabolic enzymes, to identify the sites of metabolism in the molecule and to generate structures of potential metabolites for subsequent evaluation of their properties are considered. The advantages and limitations of particular computational methods for metabolism prediction are indicated and the prospects for their applications to improve the safety and efficacy of new drugs are discussed.
The bibliography includes 165 references.

Received: 19.11.2015

DOI: 10.1070/RCR4614

 English version: Russian Chemical Reviews, 2016, 85:8, 854–879

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