Structure-Based Design of Epigenetic Inhibitors

Computer-aided and structure-based design methods play an important role in the development of inhibitors for epigenetic drug targets. Multiple hits have been discovered over the last years, and several leads have been optimized using molecular modeling methods, such as virtual screening, molecular docking, binding free energy calculations, homology modeling, and others. In this chapter, advances and success stories of computer-assisted development of epigenetic inhibitors are collected. The presented examples give an overview of successfully applied strategies and emphasize the advantage of guidance and rationalization of experimental data with computational means.