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

Dennis N Bromley dbromley at uw.edu
Fri Feb 28 15:53:13 PST 2014


John,

That worked perfectly.  Thank you!

Denny



On Wed, Feb 26, 2014 at 11:00 AM, John Irwin <jir322 at gmail.com> wrote:

> Correction:
>
> Do:
>
> cd run.12 (assuming you ran "clean fragments"
> grep ' E ' 12_*.*/OUTDOCK | sort -k 9 -n > sorted_scores
>
> Good luck!
>
>
>
> On Wed, Feb 26, 2014 at 10:46 AM, John Irwin <jir322 at gmail.com> wrote:
> > 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-
> >>
> >>
> >>
> >>
> >> _______________________________________________
> >> Blaster-fans mailing list
> >> Blaster-fans at docking.org
> >> http://mailman.docking.org/mailman/listinfo/blaster-fans
> >>
>
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