Epigenetic drug discovery
is a promising avenue to find therapeutic
agents for treating several diseases and developing novel chemical
probes for research. In order to identify hit and lead compounds,
the chemical space has been explored and screened, generating valuable
bioactivity information that can be used for multiple purposes such
as prediction of the activity of existing chemicals, e.g., small molecules,
guiding the design or optimization of compounds, and expanding the
epigenetic relevant chemical space. Herein, we review the chemical
spaces explored for epigenetic drug discovery and discuss the advances
in using structure–activity relationships stored in public
chemogenomic databases. We also review current efforts to chart and
identify novel regions of the epigenetic relevant chemical space.
In particular, we discuss the development and accessibility of two
significant types of compound libraries focused on epigenetic targets:
commercially available libraries for screening and targeted chemical
libraries using de novo design. In this mini-review, we emphasize
inhibitors of DNA methyltransferases.