Cerius2 Available with Three New Scientific Modules
Accelrys Announces Updated Modeling and Simulation Software Environment With
Novel Scientific Functionalities
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 each variable. * 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 combinatorially enumerated. 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' MetaProcessor platform. "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 http://www.accelrys.com/cerius2/. 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. Contact: Jim Rivas Accelrys 1-858-799-5393 email@example.com
SOURCE Accelrys Inc.
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