As detailed in the Methods, the molecular construction in LigBuilder was restricted by the characteristics of the binding pocket found with CAVITY. MW, logP, HBA, and HBD values from ChEMBL's DNMT1 inhibitors were also considered in the design. Both constraints were necessary to control the molecular size of the compounds designed. As a result, the chemical space visualizations based on drug-like properties (Figures and) show that the nine databases share the property-based chemical space, similar to the alvaBuilder compounds. Compounds from LigBuilder appear more diverse than the compounds designed with alvaBuilder. These results could be due to the limits of the molecular descriptors because the scoring function of alvaBuilder was more restricted with the median and standard deviation, while ranges for LigBuilder included minimum and maximum descriptor values.