Table 1.

Summary of virtual screening hits as inhibitors of DNMTs.

Study	In silico approach	Major outcome	Reference
Structure-based screening of a lead-like subset of NP from ZINC	Cascade docking followed by a consensus approach	One computational had reported activity. Additional natural products were identified for screening.	Medina-Franco et al., 2011
Ligand- and structure-based screening of 800 NP	QSAR model based on linear discriminant analysis and consensus docking.	Six consensus hits were identified as potential inhibitors.	Maldonado-Rojas et al., 2015
Structure-based screening of 111,121 molecules.	Docking-based screening of synthetic screening compounds.	Identification of a low micromolar hit with a novel scaffold. Further similarity searching led to the identification of two more potent hits.	Chen et al., 2014
Ligand-based screening of 500 compounds.	Pharmacophore-based virtual screening.	Identification of one inhibitor of DNMT1 with activity in the low micromolar range. The hit showed some selectivity vs. DNMT3B.	Hassanzadeh et al., 2017
Structure- and ligand-based screening of 53,000 synthetic compounds.	Pharmacophore model, a Naïve Bayesian classification model, and ensemble docking.	Two compounds showed DNMT1 inhibitory activity at single but low concentration of 1 μM.	Krishna et al., 2017

NP: natural products.