Fundamentals of molecular modeling in drug design

Abstract

The advent of high-performance computing has increased the role of computer application as a tool for in silico experiments in all research areas, including drug discovery. This chapter describes the current status of the computer application in drug discovery using molecular modeling as a tool. Molecular modeling is an essential tool for drug discovery and has developed enormously with increasing the computational power and biological information of active compounds. The current modeling techniques fasten the drug discovery and design strategy. The most widely application of molecular modeling includes the target structure prediction associated with disease, identifying new drug molecules for disease therapeutics, and designing/proposing new chemical entities. This introductory chapter outlines the fundamental methods of molecular modeling such as docking, pharmacophore modeling, virtual screening, protein structure modeling, and artificial intelligence approach of drug design. It also gives an overview of the basic algorithms and principles behind the modeling tools and thermodynamics approaches used in drug discovery. Thus, it set up the foundation of the molecular modeling approach used in drug design for the researchers. © 2022 Elsevier Inc. All rights reserved.