[Xenobiotic toxicity prediction combined with xenobiotic metabolism prediction in the human body].

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. Bol'shinstvo ksenobiotikov, popadaia v organizm cheloveka, podvergaiutsia metabolizmu. Biologicheskaia aktivnost', toksichnost' i drugie svoĭstva metabolitov mogut znachitel'no otlichat'sia ot takovykh u iskhodnykh veshchestv. Ne tol'ko ksenobiotiki i ikh konechnye metabolity, obrazuiushchiesia v bol'shikh kolichestvakh, no i promezhutochnye i konechnye metabolity, obrazuiushchiesia v sledovykh kolichestvakh, mogut vyzyvat' nezhelatel'nye posledstviia. My razrabotali svobodno dostupnyĭ veb-resurs MetaTox (http://www.way2drug.com/mg/) dlia integral'noĭ otsenki toksichnosti ksenobiotikov s uchetom ikh metabolizma v organizme cheloveka. Generatsiia struktur metabolitov vypolniaetsia na osnove fragmentov strukturnykh izmeneniĭ. Pri postroenii puti metabolizma ispol'zuiutsia otsenki veroiatnosteĭ reaktsiĭ opredelennogo klassa i saĭtov metabolizma. Veb-resurs MetaTox pozvoliaet otsenit' puti metabolizma soedineniĭ v organizme cheloveka i poluchit' otsenku ikh ostroĭ, spetsificheskoĭ (kardiotoksichnost', gepatotoksichnost', nefrotoksichnost') i khronicheskoĭ toksichnosti (kantserogennost', teratogennost', mutagennost', vliianie na reproduktivnuiu sistemu).