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Analysing results using Raccoon outputs.
http://mgl.scripps.edu/forum/viewtopic.php?f=31&t=839
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Author:  jubilantsundar [ Tue Mar 16, 2010 2:37 am ]
Post subject:  Analysing results using Raccoon outputs.

Hello all,
Greetings. I have recently used Raccoon to dock a database of 4972 compounds. All the calculations went without errors. But I have problems in analyzing the results. User guide of Raccoon says that a run.bat file would be created in the destination directory for every ligand and double click on the .bat file to obtain .dlg files. If this is the case, should I be double clicking all the 4972 .bat files to create .dplg files for analyses? I hope this gonna be too laborious and cumbersome as Raccoon has been developed to ease the virtual screening procedure. Can somebody direct me to the right path if Raccoon provides an answer for this?

Thanks
Sunder

Author:  stefano [ Tue Mar 16, 2010 3:58 am ]
Post subject:  Re: Analysing results using Raccoon outputs.

Hi Jubilantsundar,

At page 5 of the Raccoon manual page there's the QuickStart section.
Following the instructions, you should see that there is a file called RunVS.bat at the toplevel directory containing your virtual screening.
If you double-click on that file your virtual screening should start going throught the entire ligand set.

Hope this helps,


Stefano

Author:  jubilantsundar [ Tue Mar 16, 2010 6:09 am ]
Post subject:  Re: Analysing results using Raccoon outputs.

Dear Stefano,

Thanks a lot for your quick reply. I have made a search looking for the RunVS.bat file in the output directory that I have specified in Raccoon. There was no such file in my directory with that name. I would like tell you that the ADT window along with the Raccoon was closed automatically after generating folders for the ligand set. Does this an indication of successful completion?

Regards
Jubilantsundar

Author:  stefano [ Wed Mar 17, 2010 6:45 pm ]
Post subject:  Re: Analysing results using Raccoon outputs.

Hi Jubilantsundar,

when the generation phase ends you should see a window popup telling you that the process was completed successfully (and you have to press OK).
If you don't see this, it means that something gone wrong. The fact that both ADT and Raccoon closed without a warning is a clear sign that there is a problem.

Try to repeat the generation with Raccoon by loading the log file raccoonVS-YY.MM.DD.log that should be present in the directory where you started to generate the virtual screening files.


Stefano

Author:  jubilantsundar [ Thu Mar 18, 2010 7:52 am ]
Post subject:  Re: Analysing results using Raccoon outputs.

Thank you much for the suggesstions. I shall be following the given instructions.

regards
Jubilantsundar

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