Cerius2 Available With Three New Scientific Modules

Posted on January 10, 2003 By Corinne Jones News

San Diego, CA, January 20 2003

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 the ability to save 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.”

    More information on Accelrys can be found at http://www.accelrys.com/cerius2/

    • by Corinne Jones

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