The METAQSAR database served as the data foundation for this work. It includes 2,825 parent compounds subjected to 6,320 individual metabolic reactions, covering a wide range of phase 1 and phase 2 metabolic reactions. Each biotransformation is categorized into three main classes, 21 reaction classes, and 101 reaction subclasses. The SOMs for each molecule were annotated by experts in xenobiotic metabolism. This study builds upon previous research utilizing the METAQSAR database, specificallyFAME 3 and FAME.AL . While our study employs a more recent version of the METAQSAR database, leading to slight differences in the original and preprocessed data, we have taken measures to maximize comparability with earlier studies. To achieve this, we ensure that any compound present in the test sets of previous works is also included in our test set. All other compounds were assigned to the training set. A detailed comparison of the compositions of the training and test sets used in our study and those of previous works, as well as further details concerning the data preprocessing pipeline, can be found in the Supporting Information, section S.2.