SAN DIEGO, Jan. 20 /PRNewswire-FirstCall/ -- Accelrys, a wholly owned
subsidiary of Pharmacopeia, Inc. (Nasdaq: PCOP), today announced the release
of Cerius2(TM) 4.8, the latest version of the leading modeling and simulation
environment for SGI IRIX workstations and other servers including United
Devices' grid computing metaprocessors. Three new and innovative scientific
application modules are included in this release to address key issues in
combinatorial library design, QSAR analysis, and structure-based drug design.
These technologies provide new chemical libraries, design capabilities, better
predictive QSAR models that employ an enhanced neural network approach, and a
de novo approach that enables the design of synthetically feasible lead
candidates. These features allow researchers to improve the design of focused
or diverse libraries, to analyze very large high-throughput screening (HTS)
datasets, and to identify novel molecules with complementary binding features
to receptor active sites.
The Cerius2 components being released include the following:
* C2.LibX - a novel approach to designing synthetically feasible, small
focused libraries from large virtual combinatorial libraries. Due to
the availability of new reactions and reagents, virtual libraries can
easily reach sizes of billions of compounds or more. C2.LibX provides
a new protocol for designing small focused/diverse subsets from
infinitely sized virtual libraries with on-the-fly computation.
* C2.NNet - This new regression method uses back propagation neural
networks with categorical, numeric or 2D fingerprint data. The
algorithm provides many unique and novel features including automated
selection of misclassification penalties, an improved BFGS minimizer
that works without user-adjustment of parameters on a wide variety of
problems, and sensitivity analysis for determining the importance of
* C2.AutoLudi - an automated de novo design with optional minimizations
and descriptor screening of intermediates and final output that can be
used where molecules are invented in phases, where a single molecule
is created, and where R-group substituents for specified sites are
The release also includes significant improvements to C2.LigandFit. New
features in C2.LigandFit include parallelized and grid-distributed docking
with site partitioning, controlled conformational sampling, customized step
sizes for polar H, and saves diverse poses. Scoring enhancements include
LigScore2 and Jain scoring functions, consensus scoring, filter for top ligand
poses, as well as parallelized ligand scoring capabilities on United Devices'
"Accelrys is committed to providing our customers with the most innovative
products to help them bring new drugs to market as quickly and efficiently as
possible. To that end, we continue to invest heavily in developing and
delivering new science," said Dr. Scott Kahn, general manager and senior vice
president of Life Science for Accelrys. "The development of the updated
version of the industry-leading Cerius2 software environment is no exception."
For additional information on Cerius2 4.8, please visit
About Accelrys Inc.
Accelrys is a leading provider of software for computation, simulation,
and the management and mining of scientific data used by biologists, chemists,
and materials scientists for product design, drug discovery, and development.
Accelrys' platform technology and consulting services enable enterprise-wide
solutions tailored to today's leading research organizations. The company's
two main centers of excellence are in San Diego, and Cambridge, UK. These
centers combine research and product development with facilities to support
significant collaborative projects. Accelrys is a subsidiary of Pharmacopeia,
Inc. (Nasdaq: PCOP).
More information on Accelrys can be found at http://www.accelrys.com.
Cerius2 is a registered trademark of Accelrys Inc. within the United
States and/or various other countries.
When used anywhere in this document, the words expects, believes,
anticipates, estimates, and similar expressions are intended to identify
forward-looking statements. Forward-looking statements herein may include
statements addressing future financial and operating results of Pharmacopeia.
Pharmacopeia has based these forward-looking statements on its current
expectations about future events. Such statements are subject to risks and
uncertainties including, but not limited to, the successful implementation of
Pharmacopeia's strategic plans, the acceptance of new products, the
obsolescence of existing products, the resolution of existing and potential
future patent issues, additional competition, changes in economic conditions,
and other risks described in documents Pharmacopeia has filed with the
Securities and Exchange Commission, including its most recent report on Form
10-K and subsequent reports on Form 10-Q. All forward-looking statements in
this document are qualified entirely by the cautionary statements included in
this document and such filings. These risks and uncertainties could cause
actual results to differ materially from results expressed or implied by
forward-looking statements contained in this document. These forward-looking
statements speak only as of the date of this document. Pharmacopeia disclaims
any undertaking to publicly update or revise any forward-looking statements
contained herein to reflect any change in its expectations with regard thereto
or any change in events, conditions or circumstances on which any such
statement is based.
SOURCE Accelrys Inc.