[Dock-fans] Refining Dock output

Todd Wipke wipke at chemistry.ucsc.edu
Tue Jul 15 14:00:12 PDT 2008


Sure, convert to SDF file, use Pipeline Pilot and put 3000
in the "Maximum" parameter, then do whatever you want with
them, e.g., write to an SDF file.  You can also use the
Student Edition of Pipeline Pilot which is free to
academics.
-Todd

On Tue, 15 Jul 2008, Abdul Hameed, MohamedDiwanMo wrote:

> Hello everyone,
>
> I did a docking study and have some 8000 docked/ranked molecules as output.
> I would like to retain only the first 3000 molecules from these ranked ligands. Can anyone tell me how I can do it?
> Is it possible to take only the top 3000 molecules from this output set?
> Any suggestions will be helpful.
>
> Thank you,
> Diwan
>

W. Todd Wipke, Ph.D.
Professor of Chemistry and Biochemistry
Molecular Engineering Laboratory
University of California                 voice 831-459-2397
Santa Cruz, CA  95064                    fax   831-459-2395
http://chemistry.ucsc.edu/wipke_w.html



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