Subject: Summary of large QSAR dataset question reponses

From: "Dr. Dave Winkler" <[email-masked]>
Date: Tue, 31 Aug 1999 16:54:06 +1000

Here is a summary of responses to my question on the availability of large
(>1000 compound) QSAR data sets:

o  Yvonne Martin ([email-masked]) has a ~1500 data set of MAO
inhibitors available if a confidentiality agreement is signed
o  Several people (Marc Nicklaus ([email-masked]), Wolf-Dietrich
Ihlenfeldt ([email-masked])) 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" <[email-masked]> 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" <[email-masked]> of Columbus Molecular Software had sets of
NCI data for sale in conjunction with the LeadScope Software; Al Leo
<[email-masked]> from Pomona College gave details of C-QSAR and
associated QSAR databases.
o  Suzanne Sirois <[email-masked]> 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: [email-masked]
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

---

From: "M. Nicklaus" <[email-masked]>
Date: Tue, 31 Aug 1999 14:31:32 -0400

> (http://www2.ccc.uni-erlangen.de/ncidb/ or the US mirror)

Structure files and biological data files can be downloaded from the Web
site of NCI's Developmental Therapeutics Program (DTP), at

http://dtp.nci.nih.gov/docs/3d_database/structural_information/structural_data.html

Structure files with approx. 246k open NCI compounds in SD file format can
also be downloaded from

http://cactus.cit.nih.gov/ncidb/download.html
(the "US mirror" mentioned by Dave).

Marc

------------------------------------------------------------------------
 Marc C. Nicklaus                        National Institutes of Health
 E-mail: [email-masked]               Bldg 37, Rm 5B29
 Phone:  (301) 402-3111                  37 Convent Dr, MSC 4255       
 Fax:    (301) 496-5839                  BETHESDA, MD 20892-4255    USA 
      http://rex.nci.nih.gov/RESEARCH/basic/medchem/mcnbio.htm
    Laboratory of Medicinal Chemistry, National Cancer Institute
------------------------------------------------------------------------