The calculations performed were: Quantitative Estimate of Drug-Likeness (QED) , Synthetic Accessibility Score (SAscore) , molecular docking with two docking programs, AutoDock Vina (Vina) and LeDock . We also profile the newly designed libraries regarding scaffold content and the predictions with a DNMT1 classification model based on a recently developed model to estimate the activity of DNMT1 inhibitors (Figure ). In agreement with Open Science, the newly designed compound libraries and the code for all the analyses reported in this study are freely available on GitHub at .