Re: QSAR - NCI databases

Hi all,
we have worked on NCI database data and had no problems in getting logGI50,
cell lines and microarray data, which are available for everybody on the
World Wide Web: http://www.dtp.nci.nih.gov/. The situation is not so easy as
regards 2D and 3D structures, which in many cases are not readily accessible
and we had to construct ourselves. You can find below a list of our
publications on this topic.
Best regards
Giuseppe Musumarra (gmusumarra_-_dipchi.unict.it)

1. G. Musumarra, D. F. Condorelli, S. Scirè, A. S. Costa, M. Fichera, "A
Multivariate insight into the in vitro Antitumour Screen NCI Database",
Clin. Cancer Res., 6, 155 (2000).
2. G. Musumarra, D. F. Condorelli, A. S. Costa, M. Fichera, "A Multivariate
insight into the in vitro Antitumour Screen Database of the
National Cancer Institute: Classification of Compounds, Similarities Among
Cell Lines and Influence of Molecular Targets", J. Comp. Aided Mol. Design,
15, 219-234 (2001).
3. G. Musumarra, D. F. Condorelli, S. Scirè, A. S. Costa, "Shortcuts in
Genome-Scale Pharmacology Research from Multivariate Analysis of the
National Cancer Institute Gene Expression Database", Biochem. Pharm., 62,
547-553 (2001).
4. S. Scirè, G. Musumarra, D. F. Condorelli, C. G. Fortuna, "Potentialites
of the PLS approach in genome-scale cancer pharmacology research", Clin.
Cancer Res., 7, 11 (2001).
5. V. Barresi, D. F. Condorelli, C. G. Fortuna, G. Musumarra, S. Scirè "In
Vitro Antitumor Activities of 2,6-di-[2-(Heteroaryl)vinyl]pyridines and
Pyridiniums" Bioorg. Med. Chem., 10, 2899-2904 (2002).
6. J. Hofmann, G. Scheran, J. Easmon, G. Puerstinger, D. F. Condorelli, G.
Musumarra, S. Scirè and G. Heinisch, " New hydrazones, a novel class of
experimental antitumor agents" Eur. J. Cancer, 38, Suppl. 7,127, 316 (2002).
7. G. Musumarra, V. Barresi, D. F. Condorelli, S. Scirè, "A Bioinformatic
Approach to the Identification of Candidate Genes for the Development of New
Cancer Diagnostics" Biol. Chem., 384, 321-327 (2003).

At 12.34 07/10/2003 -0400, you wrote:
>NB: Unless you reset the To: line, your reply goes to the entire list
>---
>
>Hi all,
>
> We are doing some work on novel classification methods for a vairety
>of databases and would like to know if anyone is working with the National
>Cancer Institute's database? We would be particularly interested in
>obtaining an SD file that contains either cleaned 2D or 3 D structures (that
>is with no salts, fragments etc), along with GI50 data for several different
>cell lines. Anyone with any information may respond either to myself or to
>rebecca.harris ~~ targacept.com.
>
>Thanks in advance for the help,
>
>Phil Hammond
>
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Received on 2003-10-08 - 07:10 GMT