In the following sections, results from the construction and cheminformatic analysis of two de novo designfocused libraries on DNMT1 are described (strategy outlined in Figure ). Docking scores and results from a classification model are also discussed as an insight into the potential activity of the designed libraries. Since information on the 3D coordinates of DNMT1 and compounds with reported activity against this target are available, we used ligand and structure-based strategies. The comparison of both strategies could disclose the potential differences between the molecular and structural characteristics of the libraries.