Chemical Design is pleased to announce significant enhancements to the
statistics capabilities available in the Chem-X molecular modelling suite.
Developments include the addition of Weighted Least Squares (WLS) to the
range of statistical analysis tools. Furthermore, the statistics module,
ChemStat, has itself been completely redesigned to remove any limit to the
number of molecules or conformations used in an analysis.

The addition of WLS will greatly benefit molecular modellers in search of
new product leads in the pharmaceutical, petrochemical and agrochemical
industries. The technique can be used to suggest possible candidate
structures for both synthetic and modelling studies. WLS thus complements
the Linear Regression and Principal Component Analysis methods which have
already been available in ChemStat for some time.

WLS is specifically designed for analyzing structure-activity relationships
for a series of molecules where the relationships between molecular
properties may not be expressed as a linear equation. In WLS these
relationships are described in terms of a 2D map with each structure
represented as a point. Interpretation of the map is straightforward.
Points on the map which are close together represent structures with
similar properties, e.g. Van der Waals' volumes. Points which are close
but which represent structures with differing biological activities
indicate that molecular properties other than those used to define the map
are relevant in conferring activity. Empty parts of the plot indicate
unexplored parameter space and can be used to suggest where to look for
new drug molecule candidates with the required activity.

The ChemStat module is itself fully integrated within the Chem-X system.
This means that data produced during modelling studies, e.g. by
conformational analysis, can be input directly into the statistical module
for further study. The use of 3D databases for efficient data storage and
access has meant that unlimited numbers of structures may be included in
the analysis.

Chemical Design is the leading supplier of molecular modelling and 3D
database systems, with over 350 installations of its Chem-X software
worldwide. Chem-X is used for new product research in areas as diverse as
pharmaceuticals, agrochemicals, petrochemicals, polymers and protein
engineering. It provides facilities for structure visualization,
computation and databases. Customers include divisions of most major
multinational chemical and pharmaceutical companies as well as many
leading academic research centers. Chem-X is available for PC, Apple
Macintosh, UNIX workstation and VAX computers.

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

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