Subject: standard dataset for docking.

From: quch quch <[email-masked]>
Date: Thu, 11 Apr 2002 13:09:33 -0700 (PDT)

Hello,
Is there any standard (or acceptable) docked datasets
available for comparing different score functions? 
thanks,
qc

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From: David Enot <[email-masked]>
Date: Fri, 12 Apr 2002 09:44:53 +0100

Hi,

    You could have a look to that paper :

                Bissantz, Folkers & Rognan, J Med Chem, 2000, 43, 4759-4767.

    There is a comparison between scoring function and docking programs for 2
proteins.

    Best regards,

            David

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From: Szilveszter Juhos <[email-masked]>
Date: Fri, 12 Apr 2002 08:07:22 +0000 (GMT)

> available for comparing different score functions? 

There is no standard set. De facto sets are the GOLD and FlexX (partly
overlapping). Also worth to give a try with spiked libs (check at
http://www.schrodinger.com/Documents/GlideDataSheet.doc )

Cheers:
Szilva

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From: Jason Cole <[email-masked]>
Date: Fri, 12 Apr 2002 14:03:10 +0100

Should have sent this into the site; originally only sent it to quch
quch

The gold test set is freely available at 

http://www.ccdc.cam.ac.uk/prods/gold/value.html

just grab the tar.gz file on the pages. If you use it and publish
anything
then please add in a reference to the original GOLD paper, or to the
CCDC.

My colleague, Willem Nissink, and co-workers have also recently
submitted
a paper containing 300 or so systems which merge the ChemScore set,
GoldScore set
and also add a further 100 or so complexes; this will eventually become
freely available too. If anyone fancies looking up affinity data for
these 
systems it would be very welcome :)

Jason