Overview of Computer-Aided Drug Design for Epigenetic Targets

Abstract Computational approaches have become indispensable tools to accelerate the development of epigenetic inhibitors, helping in the selection, design, and lead identification of novel compounds. During the past few years, several in silico approaches such as similarity searching, chemoinformatics analysis, quantitative structure–activity relationships (QSAR), molecular docking, virtual screening, pharmacophore modeling, and molecular dynamics (MD) have been applied to help understand the activity of known compounds and to design novel epigenetic inhibitors. This chapter provides an overview of the main techniques used in computational drug design with two principal approaches: (1) ligand-based drug design and (2) structure-based drug design.