Software for Metabolism Prediction
Lu Tan, Johannes Kirchmair · Methods and principles in medicinal chemistry · 2014
In recent years computational methods for predicting drug metabolism have become a highly active field of research. In this chapter we provide an overview of current commercial and free software for predicting the (i) sites of metabolism (regioselectivity), (ii) metabolites, and (iii) inhibition and induction of metabolic enzymes. Methods covered include knowledge-based approaches, molecular interaction fields, quantum chemical and shape-based methods, classical QSAR approaches, machine learning and data mining techniques.