Autodock plugin

Description

This plugin should help to set up docking runs with Autodock and view docking results. It has two features:

1. Setup of a docking grid for Autodock with PyMOL.
2. View the docking results.

Installation

you can download it manually

1. Download plugin
2. PyMOL > Plugin > Install Plugin
3. MGLTools/AutoDockTools
4. AutoDock4.2
5. AutoDock Vina

Tutorial Video

Watch Dan Seeliger's autodock plugin tutorial.

Author

Daniel Seeliger

Important

1. The Autodock tools, does not like funny atoms names like "C1, N13, O28" and so on. Rename them! See example 1.

Example 1 - Rename of funny atom names

The example of video http://wwwuser.gwdg.de/~dseelig/plugin_tutorial.html
Note, that the module "prepare_ligand4.py" does not like funny names of atoms, so we have to rename them

reinitialize 
#fetch 3IG7, async=0
load 3ig7.pdb, 3IG7
create cdk2, 3IG7 and polymer
create EFP, 3IG7 and organic and not resn ACE
delete 3IG7

hide everything, all
#h_add cdk2
#h_add EFP
show_as cartoon, cdk2
show_as sticks, EFP
util.cbay EFP

python
# The module "prepare_ligand4.py" does not like funny names of atoms, so we have to rename them
Ligand_prop = []
cmd.iterate("EFP", "Ligand_prop.append((resi, resn, name, elem, ID))")
for resi, resn, name, elem, ID in Ligand_prop:
    print("resi %s, resn %s, name %s, elem %s, ID %s"%(resi, resn, name, elem, ID))
    cmd.alter('%s and id %s'%(resn,ID),'name=%s%s%s'%('"',elem,'"'))
# To see the change, we rewrite the list.
Ligand_prop = []
cmd.iterate("EFP", "Ligand_prop.append((resi, resn, name, elem, ID))")
for resi, resn, name, elem, ID in Ligand_prop:
    print("resi %s, resn %s, name %s, elem %s, ID %s"%(resi, resn, name, elem, ID))
python end

Open the Autodock/Vina plugin. Set executable to folders:

Autodock Tools: /home/tlinnet/Software/pymol/Pymol-script-repo/modules/autodock_tools/AutoDockTools/Utilities24
autogrid4 executable: /home/tlinnet/Software/pymol/Pymol-script-repo/modules/autodock_42/autogrid4
autogrid4 executable: /home/tlinnet/Software/pymol/Pymol-script-repo/modules/autodock_42/autodock4
vina executable: /home/tlinnet/Software/pymol/Pymol-script-repo/modules/autodock_vina/vina
Working Directory: /home/tlinnet/pymol

Enlarge the window and click Save Plugin Configuration file.

Click tab Grid settings. In Calculate Grid Center by Selection, write EFP.
Try clicking Wired Box in top right, and then Show Box, Hide Box, Cylindric Box, Show Box.
Then push Select binding site. In PyMOL, write

show sticks, binding_site
cmd.disable("binding_site")
hide sticks, binding_site

Click tab Receptor. Mark cdk, and click Generate Receptor.
Click cdk2 to the "right", and see where the files are located.
Click tab Ligands. Mark EFP, and click EFP in the Ligand list. Here is the files stored. Click Generate Ligand
Click tab Docking, and click Run Vina. Wait 3-5 minutes, until Writing output ... done.
Click tab View poses, Browse to EFP.docked.pdbqt. Click Load, Show best 10. Experiment with "Display options, and click the candidates"
Congratulations, you did it!

References and LICENSES

If you used AutoDock Vina in your work, please cite:
O. Trott, A. J. Olson, AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization and multithreading, Journal of Computational Chemistry 31 (2010) 455-461

LICENSE of MGLTOOLS:

This software is copyrighted by Michel F. Sanner (sanner@scripps.edu) and TSRI.
The following terms apply to all files associated with the software 
unless explicitly disclaimed in individual files.

       MGLTOOLS SOFTWARE LICENSE AGREEMENT.

  1. Grant Of Limited License; Software Use Restrictions. The programs
     received by you will be used only for NON COMMERCIAL purposes.
     This license is issued to you as an individual.

     For COMMERCIAL use done with the software please contact Michel F. 
     Sanner for details about commercial usage license agreements.
     
     For any question regarding license agreements, please contact
             Michel Sanner:
	     TSRI, Molecular Biology Department, TCP 26,
	     10550 North Torrey Pines Road, La Jolla, CA 92037
	     sanner@scripps.edu
	     tel (858) 784-7742
	     fax (858) 784-2341

  2. COMMERCIAL USAGE is defined as revenues generating activities. These
     include using this software for consulting activities and selling
     applications built on top of, or using this software. Scientific 
     research in an academic environment and teaching are considered 
     NON COMMERCIAL.

  3. Copying Restrictions. You will not sell or otherwise distribute commercially 
     these programs or derivatives to any other party, whether with or without 
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  4. Ownership of Software. You will not obtain, and will not attempt to 
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