Computational Approaches to Epigenetic Drug Discovery

The misregulation of epigenetic mechanisms has been linked to disease. Current drugs that treat these dysfunctions have had some success, however many have variable potency, instability in vivo and lack target specificity. This may be due to the limited knowledge on epigenetic mechanisms, especially at the molecular level, which restricts the development and discovery of novel therapeutics and the optimization of existing drugs. Computational approaches, specifically in molecular modeling, have begun to address these issues by complementing phases of drug discovery and development. Here is presented a review of current computational efforts in drug discovery and development, with a focus on molecular modeling approaches including virtual screening, molecular dynamics, molecular docking, homology modeling and pharmacophore modeling.