Integrative computational approaches for discovery and evaluation of lead compound for drug design

Abstract

In the drug discovery and development, the identification of leadcompoundsplaysa crucial role in the quest for novel therapeutic agents. Leadcompounds are the initial molecules that show promising pharmacological activity againsta specific target and serve as the foundation for drug development. Integrativecomputational approaches have emerged as powerful tools in expediting this complex andresource-intensive process. They enable the efficient screening of vast chemical librariesand the rational design of potential drug candidates, significantly accelerating the drugdiscoverypipeline. This review paper explores the multi-layered landscape of integrative computationalmethodologies employed in lead compound discovery and evaluation. These approaches include various techniques, including molecular modelling, cheminformatics, structure-based drug design (SBDD), high-throughput screening, molecular dynamics simulations, ADMET (absorption, distribution, metabolism, excretion, and toxicity) prediction, anddrug-target interaction analysis. By revealing the critical role ofintegrative computational methods, this review highlights their potential to transformdrug discovery into a more efficient, cost-effective, and target-focused endeavour, ultimately paving the way for the development of innovative therapeutic agents to addressa multitude of medical challenges.