Then we employed the structure-based clustering to group the generated compounds. Using the aforementioned Pipeline Pilot, we fragmented and annotated all the molecules with Murcko fragment SMILES using the "Bemis-Murcko Assemblies" fragmentation approach . Bemis-Murcko assemblies define a ring system and any chain that connects two or more rings, while removing other chains from the molecule. Subsequently, the molecules were clustered based on ECFP_6 descriptors of Murcko SMILES using the maximum dissimilarity method for selecting cluster centers and a maximum distance of 0.625. Finally, all compounds were annotated with a cluster ID (identification) and the number of compounds in each cluster (Figure ).