The Use of Computational Chemistry in Drug Design and Development

Abstract

Computational chemistry has emerged as a powerful and cost-effective tool in modern drug discovery and development. It enables the simulation and analysis of molecular structures, biological interactions, and chemical properties through computational methods, significantly reducing time and resources in preclinical research. This article provides an overview of key computational approaches such as molecular docking, quantitative structure-activity relationship (QSAR) modeling, pharmacophore mapping, and density functional theory (DFT) in the context of drug design. The integration of these tools into pharmaceutical pipelines accelerates lead identification, optimizes binding affinity, and improves safety profiles, thereby enhancing the efficiency of drug development processes.