From chemistry-request _-at-_)ccl.net Thu Apr 28 11:35:44 2005 Received: from mx5.informatik.uni-tuebingen.de (mx5.Informatik.Uni-Tuebingen.De [134.2.12.32]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3SFZYgi008245 for ; Thu, 28 Apr 2005 11:35:35 -0400 Received: from localhost (loopback [127.0.0.1]) by mx5.informatik.uni-tuebingen.de (Postfix) with ESMTP id 6B13F117; Thu, 28 Apr 2005 17:35:23 +0200 (DFT) Received: from mx5.informatik.uni-tuebingen.de ([127.0.0.1]) by localhost (mx5 [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 23850-01; Thu, 28 Apr 2005 17:35:21 +0200 (MST) Received: from [134.2.10.184] (rapc84.informatik.uni-tuebingen.de [134.2.10.184]) by mx5.informatik.uni-tuebingen.de (Postfix) with ESMTP id B1C7D10E; Thu, 28 Apr 2005 17:35:20 +0200 (DFT) Message-ID: <427102B8.2060603 {} informatik.uni-tuebingen.de> Date: Thu, 28 Apr 2005 17:35:20 +0200 From: "Joerg K. Wegner" Organization: Department of Computer Architecture User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.0; en-US; rv:1.7.3) Gecko/20040910 X-Accept-Language: en-us, en MIME-Version: 1.0 To: Andreas Bender , =?ISO-8859-1?Q?Holger_Fr=F6hlich?= Cc: chemistry {} ccl.net Subject: Re: CCL:QSAR Datasets (and others) - Call for Data References: In-Reply-To: Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Virus-Scanned: by amavisd-new (McAfee AntiVirus) at informatik.uni-tuebingen.de X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Hi Andreas, thanks for the new 'Graph Mining' section, and please 1. update the MolFea link to: http://www.predictive-toxicology.org/cgi-bin/molfea/molfea.cgi 2. and add the LAZAR link: http://www.predictive-toxicology.org/lazar/form.php 3. Add cross-links from: http://hms.liacs.nl/index.html Kind regards, Joerg > Dear CCL'lers, > > About one year ago we set up a molecular dataset repository which can be > accessed freely at http://www.cheminformatics.org > > We would like to extend our directory from the current 36 datasets > further to make it even more useful to visitors. Therefore: If you have > published any study relating molecular structures to their properties we > would kindly like to enquire whether it is possible to make this dataset > available. This will enable scientist to compare methods more easily - > and ensure you their (and my) eternal gratitude. > > The directory now comprises 36 classified datasets. Omong others the > categories comprise binary datasets [active/inactive against a > particular target], QSAR and QSPR datasets, and toxicity, metabolism and > permeability datasets. They include molecular structures in most cases, > usually in SMILES or SD format, in order to facilitate the generation of > any descriptor, as well as measured properties. The web site has also > been featured in Current Opinion in Drug Discovery and Development > recently (2004 7(4), 393-394) and enjoys about 30 visitors every day. > > It is your choice whether we link to your website or host the dataset > ourselves. In the simplest case you just have to send us your data - we > will do the rest. > > Please note that this repository is restricted to published > structure-property datasets and is no general repository of molecular > structures. Therefore it is complementary to several other initiatives > in this area which aim at providing more comprehensive databases. > > Have a good spring, > Looking forward to hearing from you, > Andreas > -- Dipl. Chem. Joerg K. Wegner Center of Bioinformatics Tuebingen (ZBIT) Department of Computer Architecture Univ. Tuebingen, Sand 1, D-72076 Tuebingen, Germany Phone: (+49/0) 7071 29 78970 Fax: (+49/0) 7071 29 5091 E-Mail: mailto:wegnerj {} informatik.uni-tuebingen.de WWW: http://www-ra.informatik.uni-tuebingen.de -- Never mistake motion for action. (E. Hemingway) Never mistake action for meaningful action. (Hugo Kubinyi,2004)