Subject: Large database availability

From: "Dr. Dave Winkler" <[email-masked]>
Date: Tue, 28 Jul 1998 10:07:51 +1000

Dear Netters,

I would like to acquire one or more large chemical structure databases for
some research on developing new molecular representations for QSAR.  I
already have Maybridge, CSD and NCI.  Is there a way of obtaining a 'chunk'
of compounds in CAS (maybe a substantial fraction of the 18 million) which
have been converted to 3D by Concord  or similar, or at least are available
in 2D or SMILES which I could convert?  Databases indexed by CAS number
would be most suitable but I would like to hear about any other options.

Can anyone also advise on the AVAILABILITY of programs such as Marshall's
DBMaker or similar which can generate hypothetical molecules.

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