The computational assessment of drug metabolism has gained considerable interest in pharmaceutical research. Amongst others, machine learning techniques have been employed to model relationships between the chemical structure of a compound and its metabolic fate. Examples for these techniques, which were originally developed in fields far from drug discovery, are artificial neural networks or support vector machines. This paper summarizes the application of various machine learning techniques to predict the interaction between organic molecules and metabolic enzymes. More complex endpoints such as metabolic stability or in vivo clearance will also be addressed. It is shown that the prediction of metabolic endpoints with machine learning techniques has made considerable progress over the past few years. Depending on the procedure used, either classification or quantitative prediction is possible for even large and diverse compound sets. Together with the expanding experimental data basis, these in silico methods have become valuable tools in the drug discovery and development process.
Keywords: In silico ADMET, QSAR, classification, drug metabolism, cytochrome P450, machine learning, non-linear models