For the cumulative distribution functions computed with the Tanimoto coefficient and two fingerprints (MACCS Keys and ECFP4) (Figure ), we found that the reference database of ChEMBL actives was the most diverse in both instances as confirmed by the median similarity values (Tables and in the Supplementary Material). In the case of MACCS Keys, the following most diverse data sets were molecules from UNPD-A and Selleckchem. In contrast, molecules from the Selleckchem library were the least diverse, with ECFP4 as molecular representation. The most diverse database with this last fingerprint, after ChEMBL actives, were compounds constructed from this reference database (DNMT1 actives) and ChemDiv epigenetics. Regarding the molecular docking scores, mean values are equal to or better than the computed scores for ChEMBL´s DNMT1 inhibitors for the case of LeDock (Figure ). In contrast, the eight designed databases have less favorable scores with Vina, except for Selleckchem compounds that equal the reference median. Although the numerical variations are around one point, these differences are not considered significant. LE values (Tables and in the Supplementary Material) also do not have marked changes in the numerical values.