ADMET Predictor® Tutorial Series: Predicting Metabolites

Authors: Lawless M
Software: ADMET Predictor®
Division: Cheminformatics

This comprehensive tutorial for ADMET Predictor covers the end-to-end process of metabolite generation and analysis. Key topics include substrate/non-substrate classification for nine SIP isoforms, identifying reactive intermediates, and predicting the metabolism of kinase inhibitors by Aldehyde Oxidase. The guide also details the unique Smirks-based approach for UGT glucuronidation and esterase-mediated prodrug cleavage. Finally, it demonstrates how to perform batch metabolite generation to predict multi-cycle metabolic pathways (metabolites of metabolites).