Editorial Open Access

Molecular Modeling and Docking: Advancing Drug Discovery in the Computational Era

Abstract

Molecular modeling and docking have become essential computational techniques in modern drug discovery and development. These methods enable researchers to predict the structure, behavior, and interactions of biomolecules at the atomic level. Molecular modeling involves the use of computational tools to represent and simulate molecular structures, while molecular docking focuses on predicting the preferred orientation of a ligand when bound to a target protein. Together, these approaches significantly reduce the time, cost, and complexity associated with experimental drug discovery processes. This article explores the principles, methodologies, applications, advantages, and challenges of molecular modeling and docking. It highlights their role in identifying potential drug candidates, understanding protein-ligand interactions, and accelerating pharmaceutical research. Furthermore, the paper discusses emerging trends such as artificial intelligence integration and enhanced simulation techniques that are shaping the future of computational biology

Rahul Varma

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