[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


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:
>(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
>I think this would be important for reducing false positive.
>Is there any good test set available for this purpose?
>Best wishes,
>Candidate for Doctor's Degree
>Graduate Institute of Pharmaceutical Chemistry
>China Medical University
> ³Ì·sª© Yahoo!©_¼¯§Y®É³q°T 7.0¡A§K¶Oºô¸ô¹q¸Ü¥ô§A¥´¡I 
> http://messenger.yahoo.com.tw/
>Dock-fans mailing list
>Dock-fans at docking.org

P. Therese Lang
Kuntz and James Labs
UCSF--Chemistry and Chemical Biology
Phone: (415)476-3986


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