For the selection of the training set, we constructed a database of DNMT1 inhibitors with an IC50 of 10 𝛍M or less. Bioactivity data was obtained from ChEMBL database version 29 (2021). Since it has been previously observed that bioactivity data could differ between experimental techniques,[131] we only maintained 422 molecules with IC50 values (48% of those with annotated bioactivity). After data curation, we had 259 unique compounds with the desired inhibitory concentration.