From chemistry-request@ccl.net Thu Apr 29 04:24:36 2004 Received: from aspirine.u-strasbg.fr (aspirine.u-strasbg.fr [130.79.84.250]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3T9OZkh004275 for ; Thu, 29 Apr 2004 04:24:35 -0500 Received: from hit8.pharma.u-strasbg.fr (hit3.u-strasbg.fr [130.79.85.33]) (authenticated) by aspirine.u-strasbg.fr (8.10.2/8.10.2) with ESMTP id i3T8sxf28177; Thu, 29 Apr 2004 10:54:59 +0200 Message-Id: <6.0.3.0.0.20040429112206.0202ff20|at|aspirine.u-strasbg.fr> X-Sender: rognan|at|aspirine.u-strasbg.fr X-Mailer: QUALCOMM Windows Eudora Version 6.0.3.0 Date: Thu, 29 Apr 2004 11:26:48 +0200 To: Szilveszter Juhos , Tom Halgren , chemistry|at|ccl.net From: Didier Rognan Subject: Re: CCL:Validating docking codes In-Reply-To: <20040429085124.GC543|at|computer.org> References: <20040429085124.GC543|at|computer.org> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net 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 > > > >-= This is automatically added to each message by the mailing script =- >To send e-mail to subscribers of CCL put the string CCL: on your Subject: line >and send your message to: CHEMISTRY|at|ccl.net > >Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST|at|ccl.net >HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > >If your mail is bouncing from CCL.NET domain send it to the maintainer: >Jan Labanowski, jlabanow|at|nd.edu (read about it on CCL Home Page) >-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ 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 ----------------------------------------------------------------------------------------------- Dr. Didier ROGNAN Directeur de Recherche CNRS UMR 7081 74, route du Rhin, B.P.24 F-67401 Illkirch direct line: +33 (0)3 90 24 42 35 secretary: +33(0)3 90 24 42 20 fax: +33 (0)3 90 24 43 10 mobile: +33 (0)6 89 56 24 46 email: didier.rognan|at|pharma.u-strasbg.fr