Computer-aided drug design: an overview

Abstract

Computer-aided drug discovery (CADD) methods have substantially assisted in producing therapeutically important small compounds for over three decades. These techniques can be categorized as structure-based or ligand-based. In theory, high-throughput screening and structure-based approaches are similar. De novo ligand design, molecular docking, and molecular dynamic simulations are examples of structure-based techniques. The theory behind the most effective techniques and current productive implementations are explained in this chapter. The ligand information is used in ligand-based techniques to predict activity based on how closely related or different a ligand is from known active ligands. We have discussed popular ligand-based techniques such as quantitative structure-activity correlations and molecular descriptors, structure-based drug design, and a few significant case studies that successfully implemented the CADD.