Tutorial for "Preparing the Docking Input Files"?

#1

Hi,
For the “Preparing the Docking Input Files” at (https://docs.virtual-flow.org/tutorials/-LdE94b2AVfBFT72zK-v/tutorial-2-vfvs-scratch/setting-up-the-workflow#preparing-the-docking-input-files ), I see you directed to the external tutorial, which I can see how to convert pdb to pdbqt from https://youtu.be/-GVZP0X0Tg8?t=356 of the http://vina.scripps.edu/tutorial.html.

However, I could not see a tutorial on how to optimally prepare the two config files, config.txt, as pasted below. Is there any other tutorial that helps optimally preparing these two config.txt files as in the tutorial example intput docking_files.tar.gz ?

receptor = …/input-files/receptor/4no7_prot.pdbqt
center_x = -8.654
center_y = 2.229
center_z = 19.715
size_x = 24.0
size_y = 26.25
size_z = 22.5
exhaustiveness = 4
scoring = vinardo
cpu = 1

#2

Hi Gal,

The config.txt files are the config files of the external docking programs which are used. For each of these docking programs, separate resources are provided by the developers of these docking programs. For AutoDock Vina for example, you will find a lot of resources (including a tutorial) here:

http://vina.scripps.edu/

Best,
Christoph

1 Like