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 - at - abbott.com) has a ~1500 data set of MAO
 inhibitors available if a confidentiality agreement is signed
 o  Several people (Marc Nicklaus (mn1 - at - helix.nih.gov), Wolf-Dietrich
 Ihlenfeldt (Wolf-Dietrich.Ihlenfeldt - at - 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" <gilson - at - carb.nist.gov> 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" <kcross - at - columbus.rr.com> of Columbus Molecular Software
 had sets of
 NCI data for sale in conjunction with the LeadScope Software; Al Leo
 <aleo - at - clogp.pomona.edu> from Pomona College gave details of C-QSAR
 and
 associated QSAR databases.
 o  Suzanne Sirois <siroiss - at - cerca.umontreal.ca> 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 - at -
 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
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