Dipartimento di Scienze Farmaceutiche
Università degli Studi di Milano
Via Luigi Mangiagalli, 25
I-20133 Milano - Italy
MetaClass is a complete classification system for the prediction of the metabolic reactions of a given molecule or a set of molecules. The prediction is based on a machine-learning algorithm (Random Forest), which was trained with the metabolic data collected and classified in the MetaQSAR database.
MetaClass package includes two modules: MetaClass builder and MetaClass predictor. The former can generate automatically not only the models but also code, which can be used directly in the VEGA ZZ environment for the prediction, while the latter is the result of MetaClass builder run.