Subject: Enhanced NCI Database Browser

From: "M. Nicklaus" <[email-masked]>
Date: Thu, 23 Jul 1998 11:08:56 -0400 (EDT)

Enhanced NCI Database Browser
                  =============================

This is to announce the public availability of the Enhanced NCI Database
Browser.  After the beta test has been concluded, 246182 structures of
the open part of the NCI structural database are available for searching
through a Web Browser interface.  Two servers that mirror each other have
been set up, one in the U.S., and one in Europe.  Their URLs are:

http://www2.ccc.uni-erlangen.de/ncidb/   for Europe,
http://cactvs.cit.nih.gov/ncidb/        for the U.S.

A total of 246,182 structures (about twice the size of earlier catalogs)
are searchable by formula, name (where present), CAS RN (for about 50% of
the compounds), AIDS and cancer screening data (where available), 
substructures and numerous other criteria.  SMILES notation is used both
for input of (sub-) structures and in the output of the hit lists.  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 the 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).

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.

This is 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.
    Please send bug reports, and any other feedback, to Wolf-Dietrich
Ihlenfeldt ([email-masked]), and a CC
to Marc C. Nicklaus ([email-masked]).

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
    Laboratory of Medicinal Chemistry, National Cancer Institute,  &
  Center for Molecular Modeling, Ctr. for Information Technology, NIH
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