Xenobiotic toxicity prediction combined with xenobiotic metabolism prediction in the human body

Rudik A.V.1 , Dmitriev A.V.1, Lagunin A.A.2, Ivanov S.M.2, Filimonov D.A.1, Poroikov V.V.1

1. Institute of Biomedical Chemistry, Moscow, Russia
2. Institute of Biomedical Chemistry, Moscow, Russia; Medico-biological faculty, Pirogov Russian National Research Medical University (RNRMU), Moscow, Russia
Section: Bioinformatics and Chemoinformatics
DOI: 10.18097/PBMC20196502114      PubMed Id: 30950816
Year: 2019  Volume: 65  Issue: 2  Pages: 114-122
The majority of xenobiotics undergo a number of chemical reactions known as biotransformation in human body. The biological activity, toxicity, and other properties of the metabolites may significantly differ from those of the parent compound. Not only xenobiotic itself and its final metabolites produced in large quantities, but the intermediate and final metabolites that are formed in trace quantities, can cause undesirable effects. We have developed a freely available web resource MetaTox (http://www.way2drug.com/mg/) for integral assessment of xenobiotics toxicity taking into account their metabolism in the humans. The generation of the metabolite structures is based on the reaction fragments. The estimates of the probability of the reaction of a certain class and the probability of site of biotransformation are used at the generation of the xenobiotic metabolism pathways. The web resource MetaTox allows researchers to assess the metabolism of compounds in the humans and to obtain assessment of their acute, chronic toxicity, and adverse effects.
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Keywords: biotransformation, metabolism, prediction, toxicity, PASS, web-resource MetaTox

Rudik, A. V., Dmitriev, A. V., Lagunin, A. A., Ivanov, S. M., Filimonov, D. A., Poroikov, V. V. (2019). Xenobiotic toxicity prediction combined with xenobiotic metabolism prediction in the human body. Biomeditsinskaya Khimiya, 65(2), 114-122.
This paper is also available as the English translation: 10.1134/S1990750819030065
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