Epigenetic targets are proteins and enzymes that regulate gene expression through reversible modifications to DNA, histones, or associated proteins without altering the underlying DNA sequence. These include DNA methyltransferases, histone deacetylases, histone methyltransferases, and bromodomain proteins, among others. Modulating these targets can influence cellular phenotype and disease states, making them attractive for therapeutic intervention.

Importance in Computational Drug Discovery:

• Expands the druggable genome by providing novel targets implicated in cancer, neurological, and inflammatory diseases.
• Enables the design of small molecules that can modulate gene expression at the epigenetic level.
• Facilitates virtual screening and structure-based drug design for complex, often flexible binding sites.
• Supports polypharmacology approaches by targeting multiple epigenetic regulators for synergistic effects.
• Drives the development of chemical probes to elucidate epigenetic mechanisms and validate targets.