The Role of Computational Chemistry in Drug Discovery

Abstract

Computational chemistry has emerged as an indispensable tool in modern drug discovery by enabling the insilico prediction of molecular behavior, interaction, and properties before experimental synthesis. Through techniques such as molecular docking, molecular dynamics simulations, and quantum mechanical calculations, researchers can accelerate the drug development pipeline, reduce costs, and enhance target specificity. This article explores how computational chemistry contributes to target identification, lead optimization, and pharmacokinetic evaluation. We also discuss challenges and future directions, including the integration of artificial intelligence with computational chemistry to further refine drug design.