Computer-aided prediction of xenobiotic metabolism in humans

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.