The following paragraphs describe the different analyses that were performed on the fragment level. Deduplicated fragments. Several fragments were contained more than once in a subpocket, therefore, a unified set was created for further analysis. First, fragments were simplified by replacing dummy atoms with hydrogens and removing all non-explicit hydrogens (simplified fragments). Second, fragments within one subpocket pool were deduplicated based on their canonical SMILES representation, i.e. in case of identical fragments only one was kept (deduplicated fragments).