Autodock & Autodock Vina: Development, Capabilities, & Applications in Molecular Docking

AutoDock and AutoDock Vina are popular molecular docking technologies that are essential to structure-based drug discovery because they can predict ligand-receptor interactions. Their theoretical underpinnings, methods of application, and comparative effectiveness across several biological targets are assessed in this study. Vina's multicore support and empirical scoring are compared to AutoDock4's semi-empirical scoring function and flexible docking strategy. Furthermore, the impact of developments like AutoGridFR and GPU-accelerated versions on computational efficiency is examined. The benefits of AutoDock Tools' (ADT) user interface in ligand and receptor synthesis are investigated. This research shows how advances in algorithm design and parallelization continue to improve the accuracy and accessibility of molecular docking, and it offers insights into optimizing docking procedures.