Subject: NCI Database Browser beta test

From: "M. Nicklaus" <[email-masked]>
Date: Thu, 28 May 1998 16:07:39 -0400 (EDT)

Dear CCLers,

In a collaborative effort between Wolf-Dietrich Ihlenfeldt of Computer
Chemistry Center,  University of Erlangen-Nuernberg, Erlangen, Germany,
and the Laboratory of Medicinal Chemistry, National Cancer Institute,
National Institutes of Health, Bethesda, USA, we are making available to
beta testers the open part of the NCI chemical structural database in a
format searchable with a Web browser.

A total of 246,182 structures (about twice the size of earlier catalogs)
are searchable by formula, name (where present), AIDS and cancer screening
data (where available), substructures and numerous other criteria.  A Java
structure editor, kindly provided by Peter Ertl of Novartis Crop
Protection, allows to draw structures and structure fragments used in the
searches. Structure export to plug-ins and external viewers is supported
in a variety of 2D and 3D formats.  If needed, 3D coordinates are computed
by a CORINA structure generator module.

The database engine behind this "Enhanced NCI Database Browser" is the
toolkit CACTVS (http://schiele.organik.uni-erlangen.de/cactvs/index.html).
The set of structures is essentially the same as available as a SMILES
file that can be downloaded from the Web site of the Developmental
Therapeutics Program, DCTDC, National Cancer Institute
(http://epnws1.ncifcrf.gov:2345/dis3d/3ddatabase/nci_smil.html).

For the beta test, we will give out the URL to the first 50 people who
express interest.  We will try to correct any bugs that will be found;
suggestions for new features are also welcome, but such modifications may
be implemented only in a future version.  After the beta test, which we
expect to last a few weeks, the Enhanced NCI Database Browser will be made
available to the public in general in an announcement on the CCL.

Certain features of the NCI Database Browser are known to cause problems
with Internet Explorer (IE), particularly when using the structure editor.
These difficulties are not a bug of the system but are related to the way
IE handles JavaScript, and are therefore not under our control.

Please send bug reports, and any other feedback, to Wolf-Dietrich
Ihlenfeldt ([email-masked]), and a CC
to Marc C. Nicklaus ([email-masked]).  Please send an e-mail to
[email-masked] to obtain the URLs of the American and European sites.

Wolf-Dietrich Ihlenfeldt                Marc C. Nicklaus
Computer Chemistry Center,              Lab. of Medicinal Chemistry,
University of Erlangen-Nuernberg        National Cancer Institute, NIH
D-91052 Erlangen (Germany)              Bethesda, MD 20892 (USA)

------------------------------------------------------------------------
 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,  &
  Center for Molecular Modeling, Ctr. for Information Technology, NIH
------------------------------------------------------------------------