Vol. 4, Issue 2, Part F (2022)

Computational chemistry has revolutionized modern drug discovery by enabling the prediction, simulation, and analysis of molecular structures and interactions at an unprecedented scale. This review provides a comprehensive overview of the key computational methods and tools used in drug discovery, including molecular docking, molecular dynamics simulations, quantum mechanics, and machine learning. The article discusses the application of these techniques in various stages of drug development, highlights recent advancements, and explores future directions in the field. The integration of computational chemistry into drug discovery processes has significantly accelerated the identification and optimization of new therapeutic candidates, offering substantial benefits in terms of cost, time, and efficacy.