Author: Dr. Ananya Mishra, Dr. Raghavendra Singh
Abstract: Computational chemistry has revolutionized the pharmaceutical industry by providing powerful tools for rational drug design and molecular optimization. It combines theoretical chemistry, molecular modeling, and computational biology to simulate the interactions between drug candidates and biological targets at the atomic level. With the advent of high-performance computing, artificial intelligence, and machine learning algorithms, computational chemistry enables researchers to predict drug efficacy, binding affinity, and pharmacokinetic profiles before laboratory synthesis. This paper discusses the principles, methodologies, and applications of computational chemistry in drug design, focusing on molecular docking, quantitative structure–activity relationships (QSAR), pharmacophore modeling, and molecular dynamics simulations. Furthermore, it highlights the challenges, limitations, and future perspectives of integrating computational tools into drug discovery workflows, aiming to enhance efficiency, accuracy, and cost-effectiveness in the pharmaceutical industry.
Keywords: - Computational chemistry, drug design, molecular docking, QSAR, pharmacophore modeling, molecular dynamics, in silico screening, drug discovery.
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