[Dock-fans] Request evaluating test sets for scoring function

Terry Lang terry at cgl.ucsf.edu
Tue Jun 27 19:50:37 PDT 2006


Dear Sheng-Hung,

Some good test sets for program validation are available at
http://shoichetlab.compbio.ucsf.edu/take-away.php. A much larger library
with experimental results for just DHFR can be found at
http://hts.mcmaster.ca/HTSDataMiningCompetition.htm.

Sincerley,
Terry


Sheng-Hung Wang wrote:

>Dear dockers,
>
>I am developing a scoring function for protein-ligand interactions. 
>This program still needs more validations.  I know a dataset with
>docked poses of conformers could be download from:
>http://sw16.im.med.umich.edu/software/xtool/
>(J. Med. Chem. 2003, 46, 2287-2303)
>This can be used for the validation of prediction of binding modes.
>
>On the other hand, I still need a test set with known actives and
>decoys.
>I think this would be important for reducing false positive.
>Is there any good test set available for this purpose?
>
>Best wishes,
>Sheng-Hung
>
>http://home.pchome.com.tw/team/gentamicin/mol/mol.htm
>Candidate for Doctor's Degree
>Graduate Institute of Pharmaceutical Chemistry
>China Medical University
>
>
>
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-- 
P. Therese Lang
Kuntz and James Labs
UCSF--Chemistry and Chemical Biology
Phone: (415)476-3986

 





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