Prediction of xenobiotic metabolism and major metabolites
Compounds foreign to an organism's normal biochemistry are metabolized by enzymatically catalysed biotransformations. That process plays an important role in the detoxification of poisonous molecules, but sometimes intermediers themselves can be responsible for toxic effects. The prediction of metabolic fate is a complex problem, yet it can help in the evaluation of experimental results, in the estimation of metabolic stability, as well as the early identification of potential toxicity risks. A new software application called Metabolizer has been developed to enumerate all metabolites and to predict the major ones of the given drugs or other xenobiotics. The results can be influenced by the replacement or the modification of the biotransformation libraries used. The prediction model and the calculations of the key indicators will be explained, and the first release version of the Metabolizer application will be introduced.