The creation of the method for prediction of the metabolic network for xenobiotics in the human organism is a crucial but not yet solved problem.<br/>We collected a training set contained data on several thousand biotransformations of xenobiotics observed in humans, as well as on the tissue-based and cell-based experiments. It includes the information on fifteen reaction classes from Phase I and II of xenobiotics metabolism: aromatic and aliphatic hydroxylation, epoxidation, dehydrogenation, C-, S- and N-oxidation, O- and N-dealkylation, oxidation, N-acetylation, hydrolysis, O- and N-glucuronidation, O-sulfation and glutathionation. Reactions from the training set were analyzed to identify patterns of different reaction classes and for their inclusion into the database of fragments.<br/>SAR model for the prediction of the reaction classes was created using PASS algorithm [http://www.way2drug.com/PASSOnline/]. Classification SAR models for the reacting atoms prediction utilize LMNA descriptors, which represent the substrates with marked atoms in which reactions occurred, and program SOMP [http://www.way2drug.com/SOMP/] algorithm. Prediction of the metabolic network based on the database of fragments. The probability of a generated metabolite is calculated by using the integrated assessment of preliminary prediction of reaction classes and prediction of the reacting atom of each class.<br/>The method of metabolic network generation was realized in freely-available MetaTox service [http://www.way2drug.com/MG/]. In MetaTox user could define parameters of generation. The probability of a generated metabolite is calculated by using integrated assessment of preliminary prediction of reaction classes and prediction of the reacting atom of each of reaction classes. The MetaTox application is the first web application integrated metabolism pathway generation with the prediction of acute toxicity.

MetaTox: Web resource for prediction of the metabolic network for xenobiotics in the human organism

254th National Meeting (2017)

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