From chemistry-request- at -ccl.net Thu Dec 2 02:31:51 2004 Received: from mx5.informatik.uni-tuebingen.de (mx5.Informatik.Uni-Tuebingen.De [134.2.12.32]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iB27Vobq025283 for ; Thu, 2 Dec 2004 02:31:51 -0500 Received: from localhost (loopback [127.0.0.1]) by mx5.informatik.uni-tuebingen.de (Postfix) with ESMTP id 422DD11C; Thu, 2 Dec 2004 08:46:41 +0100 (MET) 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 35682-05; Thu, 2 Dec 2004 08:46:39 +0100 (NFT) Received: from informatik.uni-tuebingen.de (rapc90 [134.2.10.190]) by mx5.informatik.uni-tuebingen.de (Postfix) with ESMTP id 41A7511B; Thu, 2 Dec 2004 08:46:39 +0100 (MET) Message-ID: <41AEC96C.4010305..at..informatik.uni-tuebingen.de> Date: Thu, 02 Dec 2004 08:51:08 +0100 From: "Joerg K. Wegner" Organization: Department of Computer Architecture User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.0; en-US; rv:1.6) Gecko/20040113 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry..at..ccl.net Cc: Renxiao Wang Subject: Re: CCL:Software for pattern recognition in QSAR studies? References: <200412010935.01453.e.willighagen..at..science.ru.nl> In-Reply-To: <200412010935.01453.e.willighagen..at..science.ru.nl> 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, hits=6.2 required=7.5 tests=COMBINED_FROM,FVGT_s_OBFU_Q1, MY_BAD_DOT,NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi all, >>I am looking for a program that can apply standard pattern recognition >>techniques. Basically, I want to study a number of samples, each of >>which can be characterized by some properties. I would like to classify >>these samples into several groups based on these properties, and then >>derive a QSAR model for each group. You can e.g. use JOELib for the descriptor calculation (up to >3000, depends on the used parameters). Most popular ones: RDF, BCUT, ... For the data mining step there are programming interfaces to Weka and Matlab. If you don't want to use the interfaces you can simply export a text file with descriptors and use your own tools. Kind regards, Joerg -- 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..at..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)