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

John Irwin jir322 at gmail.com
Wed Feb 26 11:00:47 PST 2014


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
>>


More information about the Blaster-fans mailing list