Chem-X Links Combinatorial Chemistry to Reaction Sequences

Chemical Design is delighted to announce a major enhancement which should
result in faster lead generation for the pharmaceutical industry. The
pioneering use of reaction sequences in Chem-X to select reagents for
combinatorial library registration can now automate library registration.
Combined with powerful robotics integration and chemical and biological
data handling capabilities, the addition of reaction sequences enables
Chemical Design to offer the only fully-integrated, client-server software
solution for combinatorial chemistry. 

Combinatorial chemistry techniques allow vast libraries of compounds to be
generated for high-throughput screening by the combination of central core
components and the required terminal R-groups (see [1] below for an
example). Such libraries are registered computationally by performing a
sequence of reactions with lists of reagents. In Chem-X this series of
reactions can be stored in generic form in a reaction database. The
reactions are then processed automatically to generate and register the
reagent queries and corresponding R-groups in the component database used
to define the library. 

Chem-X has been able to store and search reaction data since early 1994,
including assigning reactants/products, displaying reaction sites, atom
mapping, multiple reaction conditions, etc. 

This powerful functionality has been extended to store generic reactions. A
series of these generic reactions indicate the source of all R-groups and
the final reaction in the sequence completes the central structure with
alternative R-groups. 

This latest development can exploit Chem-X's robotics integration, for
example with Advanced ChemTech's Model 496 Multiple Organic Synthesizer
(announced earlier this year), to fully automate library registration and
testing. Chem-X is able to register a library using the desired reactions,
automatically provide quantities for each reagent, allocate reagent rack
positions, and generate the synthetic instructions to drive the robot. 

Chemical Design's fully-integrated software solutions for drug discovery
are chosen by leading pharmaceutical organizations world-wide. Our
impressive customer base includes Chiron, Glaxo Wellcome, Hoechst Marion
Roussell, Organon, Rhone-Poulenc Rorer, and Pfizer. 

For further information, please contact Chemical Design at (201) 529-3323,
fax (201) 529-2443, e-mail: CHEMX@applelink.apple.com. 

Chemical Design Inc
200 Route 17 South, Suite 120
Mahwah, NJ 07430

April 1996
 
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