1 ColbyChem: a free web server for ISIS/Host
1
1 Mar 2010
1ColbyChem: a free web server for ISIS/Host
ColbyChem: a free web server for ISIS/Host
1.1jwkuehne (at) colby.edu (John Kuehne) exclaimed:
Date: Wed, 13 May 1998 10:23:31 -0400 (EDT)
Dear mod_perl gang,
The following is somewhat late in the "success story" thread of a few months
ago, but I think there might be some interest for the database crowd. Below is
a brief summary of a talk that I gave at a meeting in Philadelphia last week.
Sponsored by Molecular Designs Limited (MDL), the meeting was attended by
several hundred representatives of industry and government, and was concerned
with the problems related to large molecular and reaction databases, and their
use in combinatorial chemistry, drug discovery, etc. (These are databases
consisting of molecular structures and their models, and reactions. A database
user can pose an sql in the language of chemistry - molecular structures
drawn with ISIS/Draw or ChemDraw - to find data that have substructure
similarity, conformationally flexible similarity, reaction similarity,
and much more. The structures, models, and reactions are displayed using
MDL’s chime plugin, itself based on RASMOL, which renders ’live’ 3-D drawings
that can be rotated and displayed in a number of ways from within the web page.)
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Last November, Dr. Shattuck proposed that we build a reaction database of
reaction mechanisms studied by Dr. Mundy and his colleagues, using MDL’s
reaction database software. Furthermore, it was his idea that we make
this a web project open to all. Our first idea was to buy a license for MDL’s
ChemScape server, which links NetScape Enterprise server to MDL’s database
library. Unfortunately, the upgrade from our current MDL license to include
ChemScape server was too expensive, not to mention NetScape Enterprise server.
I started working on a