From bandy@chemdesign.co.uk Tue May 13 07:58 EDT 1997
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Date: Tue, 13 May 1997 13:01:09 +0100
From: Judith Bandy 
Reply-To: bandy@chemdesign.co.uk
Organization: Chemical Design
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Subject: New product from Chemical Design
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Here is a recent product announcement from Chemical Design

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Chem-X De Novo Design
now with LogP filter!
Chemical Designs innovative approach to de novo design of novel drug
molecules has been recently enhanced by integration with a new module,
ChemLogP.  Researchers can now select potential drug molecules with
acceptable solubility and transport properties an early stage in the
process of lead generation, thus increasing the efficiency of their drug
discovery programs. 
In Chem-X, once the minimum arrangement of functional groups (or
pharmacophore) responsible for activity has been identified, the
ChemNovel module suggests further new molecules for testing. The
pharmacophore acts as a template for building chemically-reasonable
molecules, ranked in terms of their synthetic feasibility.
ChemLogP automatically calculates the LogP value for each molecule in
the set or database.  LogP, the logarithm of the partition coefficient
between octanol and water, is important when determining the transport
properties of a drug and the way it interacts at a particular receptor. 
Applying a LogP cut-off to the novel molecules suggested by ChemNovel
removes molecules which are unlikely to interact at the receptor, thus
reducing the number of molecules which need to be tested for activity. 
ChemLogP adopts a fragment-based method for its LogP calculations
involving a database of molecular fragments and LogP increments. This is
an accepted method published by T. Suzuki and Y. Kudo, J. Compu. Aided
Mol. Des., 1990, 4 155.
ChemLogP and ChemNovel are standard Chem-X modules, available for all
supported platforms including Windows NT and DEC Alpha NT, and are fully
integrated with Chemical Designs extensive software tools for drug
discovery, including combinatorial chemistry and chemical/biological
information management capabilities.
Chemical Design has developed and marketed high quality and pioneering
software for new product research since 1983.  Having established a
world-wide customer-base, the company is now a leading developer and
supplier of integrated chemical and biological information systems for
drug discovery.

May 1997

For further information, please contact Judith Bandy at Chemical Design
(Tel: +44 (0)1608 644000, Fax: +44 (0)1608 642244, e-mail
bandy@chemdesign.co.uk)


-- 
Regards,
Judith Bandy - Communications Manager 
================================================================ 
Chemical Design Ltd             Tel:    +44 (0)1608 644000
Roundway House, Cromwell Park   Fax:    +44 (0)1608 642244
Chipping Norton                 
Oxfordshire OX7 5SR             E-Mail: bandy@chemdesign.co.uk

For More Info on Chem-X visit...
http://www.netsci.org/Companies/CDL/top.html
================================================================