FAME3R: an efficient, practical and reliable open-source tool for predicting phase 1 and phase 2 sites of metabolism

Predicting likely sites of metabolism (SOMs), i.e., the atoms in a molecule where metabolic reactions are initiated, is an important component of the computational development pipeline for pharmaceuticals, agrochemicals, and cosmetics. Among SOM prediction tools, FAME3, introduced in 2019, is one of only a few non-commercial models capable of predicting both Phase 1 and Phase 2 SOMs for a wide range of xenobiotics. However, its original implementation posed challenges in maintainability, scalabi