* Leave-one-out cross-validation (LOO CV) procedure is performed using the whole PASS training set for validation of prediction quality. The prediction result is compared with known experimental data for the studied compound. The procedure is repeated for all compounds from the PASS training set; then the average Invariant Accuracy of Prediction (IAP=1-IEP) values are calculated for each biological activity and for all biological activites.
IAP equals numerically to ROC AUC

* Leave-one-out cross-validation (LOO CV) procedure is performed using the whole PASS training set for validation of prediction quality. The prediction result is compared with known experimental data for the studied compound. The procedure is repeated for all compounds from the PASS training set; then the average Invariant Accuracy of Prediction (IAP=1-IEP) values are calculated for each biological activity and for all biological activites.
IAP equals numerically to ROC AUC

Training sets were created on the basis of the major classes of biotransformation reactions, mediated by five human isoforms of cytochrome P450 and by all isoforms UDP-glucuronosyltransferase family, that were represented in the Biovia database.