From chemistry-request@server.ccl.net Fri Aug 27 02:46:24 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA08373 for ; Fri, 27 Aug 1999 02:46:24 -0400 Received: from mercury.chem.csiro.au (mercury.chem.CSIRO.AU [138.194.50.8]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id CAA21475 for ; Fri, 27 Aug 1999 02:40:04 -0400 (EDT) Received: from [138.194.46.107] (cpr-46107.chem.csiro.au [138.194.46.107]) by mercury.chem.csiro.au (8.9.1/8.9.1) with ESMTP id QAA00192; Fri, 27 Aug 1999 16:38:25 +1000 (EST) X-Sender: win097@mail.chem.csiro.au Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 27 Aug 1999 16:39:32 +1000 To: CHMINF-L@LISTSERV.INDIANA.EDU, chemistry@ccl.net From: "Dr. Dave Winkler" Subject: Large QSAR data sets and an archive thereof Can anyone please direct me to one or more large (multi-hundred or preferably, multi-thousand) data sets of compounds and associated biological activity. I'm aatempting to generate some novel molecular descriptors and need these data to train my method. Ideally the biological data would be for diverse receptor types and the structures would also be diverse. I would be willing to keep the compounds and data confidential if required, although public domain data would be better. One set that comes to mind is the cancer and HIV data associated with the NCI database. Does anyone have the structures and some kind of free energy-related biological data from this source in one place which they would be willing to share? This brings up the point again that it would be useful to the community if some generous soul or group would be willing to create an archive of data sets for use in QSAR etc method development. Does anyone have any comments on this? I will summarize any information for the list. Cheers, Dave Dr. David A. Winkler Email: dave.winkler@molsci.csiro.au Senior Principal Research Scientist Voice: 61-3-9545-2477 CSIRO Molecular Science Fax: 61-3-9545-2446 Private Bag 10,Clayton South MDC 3169 http://www.csiro.au Australia http://www.molsci.csiro.au