Xenobiotic metabolism can be a determinant factor for the efficacy and safety of bioactive, small organic compounds, such as drugs, agrochemicals, and cosmetics. Today, powerful experimental approaches for determining the biotransformation of small organic molecules are in place but remain resource-intensive and time-consuming. Therefore, in silico models for the prediction of xenobiotic metabolism are of great interest to researchers involved in the design and optimization of bioactive compounds. In particular methods for the site-of-metabolism (SoM) prediction continue to draw significant attention. SoMs denote the atom positions in a molecule where metabolic reactions are initiated.