NCI Database Browser beta test

From: "M. Nicklaus" <mn1 -x- at -x- helix.nih.gov>
Subject: NCI Database Browser beta test
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 (Wolf-Dietrich.Ihlenfeldt -x- at -x- CCC.Chemie.Uni-Erlangen.DE), and
 a CC
 to Marc C. Nicklaus (mn1 -x- at -x- helix.nih.gov).  Please send an e-mail to
 mn1 -x- at -x- helix.nih.gov 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)
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  Marc C. Nicklaus                        National Institutes of Health
  E-mail: mn1 -x- at -x- helix.nih.gov               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
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