[Blaster-fans] is there a way to get the worst docking hits?

John Irwin jir322 at gmail.com
Wed Feb 26 10:46:45 PST 2014


Hi Denny

On the bottom of the Job Watch page for your job, you can use the link
called "everything", for instance, for job 74696 this would be

http://blaster.docking.org/cgi-bin/download.pl?job_id=74696,o=all,pin=

wait for it, it will take a while.   Then use tar xzf DOCK_Blaster_jobNUMBER.tgz
to unpack it. Go into the directory and look for the file called
run.12/12.outdock these are all the scores for every job.

wc -l 12.outdock should give you the number of molecules that were
docked and scored, and tail -10 12.outdock should give you the worst
10 molecules.

Good luck!

John




On Thu, Feb 20, 2014 at 1:51 PM, Dennis N Bromley <dbromley at uw.edu> wrote:
> Hi everyone,
>
> I need to have some sense of which compounds absolutely did *not* dock into
> my given pocket i.e. I need to know the worst 50 or 100 hits.  Is this data
> produced and recoverable somewhere?  Or can I get it by using the expert
> settings?
>
> thank you!  Again, this service is amazing.  I got some good hits off it and
> I am very grateful for your work.
>
> -denny-
>
>
>
>
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> Blaster-fans at docking.org
> http://mailman.docking.org/mailman/listinfo/blaster-fans
>


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