Exploring diversity with ChemDiverse

Chemical Design is pleased to announce ChemDiverse, an innovative new tool
for drug discovery. In the past, pharmaceutical organizations have needed
to test a very large number of compounds to find active leads for
development. With the aim of sampling as diverse a range of molecules as
possible, this process has proved both time-consuming and expensive.
ChemDiverse is able to reduce discovery timescales and costs while
exploring the required molecular diversity.

The combinatorial chemistry approach to diversity results in the generation
of libraries or databases of new molecules, created by combining basic
molecular fragments. ChemDiverse is an exciting computational solution to
library generation and analysis using pioneering database registration and
expansion, library design, and pharmacophore identification for mixtures
of active molecules. Molecular libraries are created using a generic
Markush representation with central core components and attached R-groups.
Lists of alternative R-groups are specified interactively, or by
substructure or reagent searching.

ChemDiverse's unique measure of diversity - the types and geometries of
pharmacophores exhibited by the molecules in the library - results in the
minimum number of molecules required to cover the maximum diversity of
pharmacophores. Powerful automatic pharmacophore identification
capabilities are already established in Chem-X and indeed have proved
highly successful for drug discovery using 3D databases. Often mixtures
are tested, reducing the numbers of individual samples required and
avoiding the need to isolate pure compounds.

The benefit of using ChemDiverse for combinatorial chemistry lies in its
ability to reduce the number of compounds for synthesis and testing.
Typically, this results in libraries of around 200,000 different molecules
cut to under 50,000. Such a marked reduction in library size has immediate
impact by reducing drug discovery timescales and costs.

ChemDiverse is fully integrated with Chem-X array of tools for derivative
design and lead optimization. Chem-X is currently used by over 700
research sites world-wide including divisions of most major multi-national
pharmaceutical organizations. The software is best known for its 3D
database searching capabilities where Chemical Design has demonstrated
technology two years ahead of the competition. Its advanced capabilities
are proven for success, yielding new patentable drugs now in development.

Chemical Design Inc
200 Route 17 South, Suite 120
Mahwah, NJ 07430
201-529-3323,  fax 201-529-2443

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