How to generate config file for docking using Autodock Tools?

A configuration file is one of the required files for docking using Autodock Vina. In this article, we are going to generate a config file using Autodock Tools GUI [1].

1. Open ADT on by typing ‘$ adt‘ in a terminal on Ubuntu and  by launching ADT GUI either by double clicking on shortcut or by searching for it on Windows.
2. Click 'Docking'from next to the top menu, then go to 'Output' --> 'Vina Config(config.txt)...'. It will show a new window entitled ‘Vina Output Parameters’.
3. Browse for receptor and ligand pdbqt files.
4. Enter center coordinates from grid file.
5. Browse for the directory where youwant to save the config file by clicking on 'Browse'tab present after 'Out'option.
6. Enter the name of the output log file and configuration file.
7. Click on 'Show options'. Here, you can set the number of modes and exhaustiveness for docking.
8. After setting every value according to your requirements, click 'Save'. You will find ‘config.txt’ in your directory.

References

1. Morris, G. M., Huey, R., Lindstrom, W., Sanner, M. F., Belew, R. K., Goodsell, D. S., & Olson, A. J. (2009). AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. Journal of computational chemistry, 30(16), 2785-2791.