From chemistry-request@server.ccl.net Tue Aug 31 03:01:57 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 DAA01537 for ; Tue, 31 Aug 1999 03:01:57 -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 CAA12961 for ; Tue, 31 Aug 1999 02:54:31 -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 QAA20288; Tue, 31 Aug 1999 16:52:57 +1000 (EST) X-Sender: win097@mail.chem.csiro.au Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 31 Aug 1999 16:54:06 +1000 To: CHMINF-L@LISTSERV.INDIANA.EDU, chemistry@ccl.net From: "Dr. Dave Winkler" Subject: Summary of large QSAR dataset question reponses Here is a summary of responses to my question on the availability of large (>1000 compound) QSAR data sets: o Yvonne Martin (yvonne.c.martin@abbott.com) has a ~1500 data set of MAO inhibitors available if a confidentiality agreement is signed o Several people (Marc Nicklaus (mn1@helix.nih.gov), Wolf-Dietrich Ihlenfeldt (Wolf-Dietrich.Ihlenfeldt@ccc.chemie.uni-erlangen.de)) mentioned the archive of structures and cancer and HIV data available at the NIH/NCI site or the Enhanced NCI Database Browser (http://www2.ccc.uni-erlangen.de/ncidb/ or the US mirror) o Michael K. Gilson" is in the early stages of creating a web-accessible database of noncovalent binding affinities. o Two commercial interests provided details of their databases: Kevin P. Cross" of Columbus Molecular Software had sets of NCI data for sale in conjunction with the LeadScope Software; Al Leo from Pomona College gave details of C-QSAR and associated QSAR databases. o Suzanne Sirois suggested the QSAR Society site at http://www.pharma.ethz.ch/qsar/ however this has only small QSAR data sets. 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