Computational Chemistry in Drug Design and Molecular Modeling

Abstract

Computational chemistry has become an indispensable tool in modern drug design and molecular modeling by enabling the rational development of new therapeutic agents. Advances in computational power and theoretical methods have allowed researchers to analyze molecular structures, predict physicochemical properties, and understand drug–target interactions at the atomic level. the role of computational chemistry in drug discovery, with emphasis on molecular modeling techniques such as molecular docking, quantitative structure–activity relationships (QSAR), molecular dynamics simulations, and virtual screening. These approaches help identify potential drug candidates, optimize lead compounds, and reduce the time, cost, and experimental effort involved in traditional drug development. The application of computational methods in predicting binding affinity, pharmacokinetics, and toxicity is also discussed. how computational chemistry enhances decision-making in drug design and supports the development of safer and more effective medicines through a predictive and systematic approach.