Computational Modelling and Simulations in Drug Design

Abstract

One of the key operations in the pharmaceutical sector is the creation of new drugs. The time and expense associated with drug discovery have been significantly lowered by various computer techniques. For more than three decades, the generation of therapeutically significant small molecules has been greatly facilitated by computer-aided drug discovery and design technologies. The use of contemporary molecular modelling tools to aid in the teaching of crucial principles of drug design to undergraduate students of chemistry and pharmacy is encouraged by the growing usage of information technology in the discovery of new molecular entities. In this chapter, we will discuss in detail about the study of the Computational Modelling and Methods in Drug Discovery such as “Structure-Based Drug Design” (SBDD) and “Ligand-Based Computer-Aided Drug Design,” ADMET prediction in Computer-Aided Drug Design, and Molecular Dynamic simulation in Drug Discovery.