I recently became aware of a large database maintained by the US National Cancer Institute. http://cactus.nci.nih.gov
They claim to have over 250K compounds. I have not spent a lot of time there. If you use it, let us know what you think.
Yes, the NCI database is the best place to find small compounds...
The 3D structures are not always of top quality, but it's certainly the place to be... (at this moment)
We have done a lot of high quality 3D geometry optimizations with our 16-node linux cluster and Gaussian 98 based on 3D structures from the NCI database, which, as you might know, have been generated by Gasteiger's Corina tool. Our cluster is available for computations to CDK, Jmol and JChemPaint project related computations. Contact me, if you want to run something that takes more than the average desktop pc.
Just a couple of days ago there was an announcement on chminf-l about another - though much smaller - resource for molecular structures, this time with a bias on biologically acitve molecules:
The ChemBank (Initiative for Chemical Genetics) web site is up with data on 2,500 biologically active small molecules. Read more at : http://chembank.med.harvard.edu/
Downloading and Data mining tools are being developed. Note: "ChemBank is intended as a resource for the entire scientific community, and we welcome feedback and suggestions. To enquire about participating in the development of Chembank, please contact us".
Please contact Erik Brauner with ideas and feedback.
[EMAIL PROTECTED] ChemBank Development Team Institute For Chemistry and Cell Biology
Cheers,
Chris
-- Dr. Christoph Steinbeck (e-mail: [EMAIL PROTECTED]) Groupleader Junior Research Group for Applied Bioinformatics Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de) Zülpicher Str. 47, 50674 Cologne Tel: +49(0)221-470-7426 Fax: +49 (0) 221-470-7786
What is man but that lofty spirit - that sense of enterprise. ... Kirk, "I, Mudd," stardate 4513.3..
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