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))
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
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
associated QSAR databases.
o Suzanne Sirois <siroiss - at - cerca.umontreal.ca> suggested the QSAR
site at http://www.pharma.ethz.ch/qsar/ however this has only small
Dr. David A. Winkler Email: dave.winkler - at -
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