SoM data was extracted from the MetaQSAR database, which is composed of a total of 2314 parent compounds with annotated SoMs. Any compound violating at least one of the following criteria was removed from the data set: The molecular structures were standardized and salt components were removed with the ChEMBL Structure Pipeline. Following the removal of any stereochemical information, duplicate molecular structures were identified and merged based on their InChI representations.