Subject: Re: CCL:Validating docking codes

From: Didier Rognan <didier.rognan|at|aspirine.u-strasbg.fr>
Date: Thu, 29 Apr 2004 11:26:48 +0200

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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Dr. Didier ROGNAN
Directeur de Recherche
CNRS UMR 7081
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