Predicting biotransformation potential from molecular structure

The program PASS-BioTransfo is presented, which is capable of predicting many classes of biotransformation for chemical compounds. A particular class of biotransformation is defined by the chemical transformation type and may additionally include the name of the enzyme involved in a transformation. An evaluation of the approach is presented, using biotransformations taken from the databases Metabolite (MDL) and Metabolism (Accelrys), respectively. When trained with biotransformations from Metabolite, PASS-BioTransfo predicts 1927 classes of biotransformation; the average accuracy estimated in LOO cross-validation is about 88%. After training with the biotransformations from the Metabolism database, 178 classes of biotransformation are predicted with an average accuracy of about 85%. The results of cross-prediction with several training and evaluation sets are presented and discussed.