Subject: Large QSAR data sets and an archive thereof

From: "Dr. Dave Winkler" <[email-masked]>
Date: Fri, 27 Aug 1999 16:39:32 +1000

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: [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
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