Many xenobiotics, including drugs, are metabolized in the human organism by multiple enzyme systems. The metabolite of the drug can significantly differ from the parent compound on bioactivity profiles or adverse and toxic effects. We modify previously created web-application MetaTox (http://way2drug.com/mg) which generate xenobiotics metabolic pathways in the human organism.<br/>We integrated into this web resource the estimations of the organ-specific carcinogenicity and adverse effects, based on PASS software. We added the ability to predict and generate the products of the following reactions - Epoxidation, Dehydrogenation, Glutathionylation, and Hydrolysis.<br/>The generation of the metabolites is based on a database of fragments, which describe a transformation of a substrate structure to a metabolite structure. The estimation of the probability of the generated metabolite formation is performed by integrated assessment of probabilities of biotransformation reactions and their positions using PASS (http://way2drug.com/passonline), which is based on the training set consisting of more than 3,500 substrates.<br/>In the MetaTox user can manually select parameters of a metabolic tree generation, such as its depth and the metabolite formation probability threshold. The prediction accuracy estimated by the leave-one-out cross-validation procedure calculated separately for the probabilities of biotransformation reactions and their position is about 0.9 on the average for all reactions.

MetaTox - freely available online resource for the toxicity estimation and evaluation of the metabolic pathways

256th National Meeting (2018)

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