Navigating the Computational Seas: A Comprehensive Overview of Molecular Docking Software in Drug Discovery
Mohd Mursal, Mohammad Nazir Ahmad, Sahil Hussain, Mohemmed Faraz Khan
Abstract
Molecular docking software is an indispensable tool in the dynamic landscape of computational biology and drug discovery. This software facilitates the simulation and prediction of interactions between small molecules and target proteins, offering a detailed glimpse into molecular binding phenomena. Employing sophisticated algorithms, these programs assess binding affinity, predict binding modes, and contribute crucial insights to streamline drug development processes. Examples of widely used molecular docking software include AutoDock, GOLD, and DOCK, each renowned for their capabilities in optimizing lead compounds, virtual screening, and elucidating the intricate details of protein-ligand interactions. Researchers leverage these tools to expedite the identification of potential drug candidates, ultimately bridging the gap between theoretical predictions and experimental advancements in the pursuit of novel therapeutics.