Once the binding pocket was defined with CAVITY, the module BUILD was used in Exploring mode to design molecules with potential activity against DNMT1. Default parameters for the construction of molecules were modified for the descriptors: MW (175 -665), logP (-3 -7), hydrogen bond donors (0 -8), and acceptors (1 -12), to cover the previously observed values from DNMT1 inhibitors found in ChEMBL (minimum-maximum, Table ). The genetic algorithm was set to a population of 500 and 10 generations. The configuration files modified for the construction of the molecules with LigBuilder are available on GitHub at .