Moreover, compounds designed from UNPD-A with both programs had the second-highest proportion of active compounds after those designed from ChEMBL´s DNMT1 inhibitors. This suggests that, even though the QED and SAscore are less favorable for UNPD-A compounds, the activity could be the one searched, making this data set suitable for the beginning of an optimization project. Finally, there is evidence that the biological activity information from the ChEMBL´s DNMT1 actives is kept, since compounds constructed from them had the highest proportion of actives for both de novo software. Medians of the molecular docking scores of the total of designed molecules had the same trend.