From chemistry-request@ccl.net Thu Sep 25 15:24:07 2003 Received: from mailrelay.mdli.com ([208.200.221.165]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h8PJO1mK021365 for ; Thu, 25 Sep 2003 15:24:02 -0400 Received: from puffin.mdli.com (puffin.mdli.com [172.16.1.12]) by mailrelay.mdli.com (Postfix) with ESMTP id C683AB6183; Thu, 25 Sep 2003 12:23:59 -0700 (PDT) Received: from exch-sl02.mdli.com by puffin.mdli.com (980427.SGI.8.8.8/BCH1.0) id MAA53532; Thu, 25 Sep 2003 12:23:58 -0700 (PDT) Received: by exch-sl02.mdli.com with Internet Mail Service (5.5.2653.19) id ; Thu, 25 Sep 2003 12:23:58 -0700 Message-ID: From: Doug Henry To: "'Thomas Steinbrecher '" , "'chemistry)at(ccl.net '" Subject: RE: Database for virtual screening Date: Thu, 25 Sep 2003 12:23:57 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, hits=3.7 required=7.0 tests=MSG_ID_ADDED_BY_MTA_3,ORIGINAL_MESSAGE, RCVD_IN_OSIRUSOFT_COM,X_OSIRU_OPEN_RELAY version=2.55 X-Spam-Level: *** X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Asinex makes their databases available for download. DH -----Original Message----- From: Thomas Steinbrecher To: chemistry)at(ccl.net Sent: 9/25/2003 7:49 AM Subject: CCL:Database for virtual screening Dear CCLers, I am looking for a database of (preferably purchasable) chemical compounds that allows me to search for molecules by certain criteria (mol. weigth, number of N-atoms...) and save the resulting sets in a format suitable for computational chemistry programs (pdb, mol2..) to perform a search for potentially active compounds by docking. Is there a free database I can use? If not, what are commonly used databases for such a task and which are recommended? Thank you in advance for any comments, Thomas Steinbrecher Institut f|r physikalische Chemie Albertstr. 23a 79108 Freiburg -= 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, jkl)at(ccl.net (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Thu Sep 25 15:26:06 2003 Received: from GWIA.HSC.WVU.EDU (gateway.hsc.wvu.edu [157.182.105.18]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h8PJPZmK021456 for ; Thu, 25 Sep 2003 15:25:35 -0400 Received: from HSC-DOM5-MTA by GWIA.HSC.WVU.EDU with Novell_GroupWise; Thu, 25 Sep 2003 15:25:42 -0400 Message-Id: X-Mailer: Novell GroupWise Internet Agent 6.0.3 Date: Thu, 25 Sep 2003 15:25:24 -0400 From: "Peter Gannett" To: "<" Subject: 2C9 online website Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Disposition: inline X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h8PJQ6mK021489 All: I heard rumors of online modeling program where you can use the recently published 2C9 crystal structure and see the model on a desktop computer and then make mutations, etc. Does anyone know about this? Thanks. Pete Gannett