Re: CCL:Validating docking codes

[Didier Rognan <didier.rognan|at|aspirine.u-strasbg.fr>]

 At 10:51 29/04/2004, Szilveszter Juhos wrote:
>  On Wed, Apr 28, 2004 at 05:56:08PM -0400, Tom Halgren wrote:
>  [a lot of things to clear the database question concerning Glide]
>  Sorry for my mistake and thank you very much for the precise answer (I
>  even messed up ACD with ACS).
>  Indeed it is the "Rognan set" I was writing about as that is the only
>  set I am aware used by many different groups. I do not want to question
>  the validation of Glide but want to point the lack of a common, freely
>  available, drug/lead-like decoy set that would ease the comparison of
>  different docking software.
>  Cheers:
>  Szilva
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 Dear colleagues,
The dataset you are talking about had been designed 5 years ago using
 rather rough 'drug-likeness' filters when compared to that used now. It
 is
 true that comparing different docking tools with permanently-upgraded
 datasets is very tricky. Anybody interested in getting an actualised
 set of
 1,000 randomly-chosen drug-like compounds with today drug-likeness
 filters
 (e.g. OpenEye rules implemented in FILTER) can contact me.
 Regards,
 Didier
 Didier
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