We have prepared the training sets for the five isoforms of CYP P450 that metabolize the majority of xenobiotics: 3A4, 2C9, 2C19, 2D6 and 1A2. Also in the training set were included the reaction of glucoronidation, catalyzed by UGT. A leave-one-out cross-validation (LOO CV) procedure was performed for each of the training sets to validate the quality of the prediction.