Computer Assessment of the Xenobiotic Metabolites Formation’s Probability in the Human Body

—Xenobiotics undergo biotransformation in the human body and the resulting metabolites may greatly differ in their physical, chemical, and biological properties from the initial substances or be toxic or reactive. An experimental study of xenobiotic biotransformation is challenging; designing computational prediction methods is therefore important. One major drawback of computational methods is that a large number of possible metabolites are generated, leading to a combinatorial explosion. The objective of this work was to select the criteria for optimizing the prediction of metabolites via the original web resource MetaTox ( http://www.way2drug.com/MG ), which is publicly available. The performance was compared for additive and multiplicative methods to assess the probability of metabolite formation; the additive approach was found to be superior.