Condensed Matter National Laboratory

Docking Tools

Docking is an important computational tool in the drug discovery process and is used to specifically predict protein-ligand interactions. The two basic features of docking software are docking accuracy and scoring reliability.


Operating System

License & Description


Windows/GNU Linux/Mac OS X

GNU General Public License

AutoDock is a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure. Over the years, it has been modified and improved to add new functionalities, and multiple engines have been developed.

AutoDock Vina

Windows/GNU Linux/Mac OS X

Apache license



AutoDock Vina is an open-source program for doing molecular docking. It was originally designed and implemented by Dr. Oleg Trott in the Molecular Graphics Lab (now CCSB) at The Scripps Research Institute.

The latest version of AutoDock Vina is v.1.2.0.


Windows/GNU Linux/Mac OS X

GNU General Public License

It is an accelerated version of AutoDock4 that is hundreds of times faster than the original single-CPU docking code.


Windows/GNU Linux/Mac OS X

Academic software license


Avogadro is an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible high quality rendering and a powerful plugin architecture





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