Computational methods have been used to identify novel inhibitors, optimize their activity, and/or to further understand their activity at the molecular level of compound targeting epigenetic targets, including DNMTs. These methods are collectively referred to as "epi-informatics." As previously discussed, computational methods are not used necessary to predict or identify novel inhibitors but the computational studies provide key insights to study the mechanism of action and rationalize the activity of active molecules at the molecular level. For example, we recently conducted a molecular and activity landscape modeling study to rationalize the reported enzymatic inhibitory activity of 251 G9a inhibitors, and 50 4-aminoquinolines as dual inhibitors of G9a and DNMT1. Results of that work yielded the establishment of a robust structural hypothesis of protein-ligand interactions associated with the dual activity or selectivity with the epigenetic targets.