AutoDock Vina: Docking and virtual screening program

AutoDock Vina is one of the fastest and most widely used open-source docking engines. It is a turnkey computational docking program that is based on a simple scoring function and rapid gradient-optimization conformational search. It was originally designed and implemented by Dr. Oleg Trott in the Molecular Graphics Lab, and it is now being maintained and develop by the Forli Lab at The Scripps Research Institute.

• AutoDock4.2 and Vina scoring functions
• Support of simultaneous docking of multiple ligands and batch mode for virtual screening
• Support of macrocycle molecules
• Hydrated docking protocol
• Can write and load external AutoDock maps
• Python bindings for Python 3 (Linux and Mac)

AutoDock Vina is distributed under the Apache License, Version 2.0.

Documentation

The installation instructions, documentation and tutorials can be found on readthedocs.org.

Citations

• J. Eberhardt, D. Santos-Martins, A. F. Tillack, and S. Forli. (2021). AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings. Journal of Chemical Information and Modeling.
• O. Trott and A. J. Olson. (2010). AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. Journal of computational chemistry, 31(2), 455-461.