Abstract

Computational methods have a number of practical applications in epigenetics research, including drug discovery. So far, structure-based and ligand-based approaches have guided the identification of novel small epigenetic target modulators. Similarly, a wide range of approaches have contributed to optimize the activity of lead molecules. Chemoinformatic tools are helping to organize, mine, and visualize the information generated in epigenetic projects, which is constantly increasing. Emerging concepts such as polypharmacology have a significant impact on epigenetic drug discovery, guiding novel paradigms to uncover and develop epigenetic drugs and probes. Informatics applications are also used to create and sustain synergistic combinations of epigenetic research with other research areas such as food chemistry. In this chapter, representative advances in computational strategies to advance epigenetic drug discovery are summarized with special emphasis on the author’s perspectives of the epi-informatics field. We also comment on future directions in epigenetic drug discovery that can largely benefit from the application of computational tools.

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