Subject: New NCI Open Database structure files available

From: "M. Nicklaus" <[email-masked]>
Date: Thu, 18 Nov 1999 18:22:10 -0500

As part of our Erlangen/Bethesda Data Services, we have made available new
versions of our downloadable bulk files with NCI Open Database structures
and biological test data (cancer and AIDS, where available).

The following files are available:
- 249,081 "0D" structures in SDF format (connection tables).
- 249,081 structures in SMILES format. 
- 249,081 2D structures in SDF format (sort of structure drawings).
- 249,081 2D structures plus cancer and AIDS data (where present) in SDF format. 
-  32,557 2D structures with cancer test data as of August 1999, in SDF format. 
-  42,689 2D structures with AIDS test data as of October 1999, in SDF format. 
-  23,031 2D structures in SDF format for which both cancer and AIDS data
   are available.
- 249,071 3D structures in SDF format (CORINA-generated 3D structures).

As always, all these files are based on the publicly and freely available
data from NCI's Developmental Therapeutics Program (DTP, http://dtp.nci.nih.gov).  
We collected the structures and biological data from DTP (cancer data as
of August 1999, AIDS data as of October 1999), combined them where
applicable, and generated SMILES and MDL SD files from this information.

The URL is http://cactus.cit.nih.gov/ncidb/download.html

Some of these files are large (>100 MB), even in their compressed format.
Please let me know if there are any problems with the downloads and/or the
files. 

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
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