Accelrys Announces the Release of Catalyst 4.8

Posted on July 1, 2003 By Corinne Jones News

SAN DIEGO, CA, July 1 2003

Accelrys, a wholly owned subsidiary of Pharmacopeia, Inc. (NASDAQ: PCOP), today announced the release of Catalyst(R) 4.8, the latest version of its market-leading rational drug design application for lead identification and optimization.

Catalyst now includes HypoRefine, a new algorithm that yields more accurate predictive models, improving the quality of computer aided drug design. Other enhancements yield better identification and optimization of lead-like candidates through scientific advances that enable discovery of better molecular conformations, allow greater coverage of pharmacophore space in calculations, ensure better predictions using Quantitative Structure Activity Relationship (QSAR) models, and improve retrieval of validated leads in virtual screening experiments.

Specific enhancements to Catalyst 4.8 include: –

HypoRefine – Permits consideration of exclusion volumes in pharmacophore-based 3D QSAR optimization. The result is to better model predictivity where biological activity is determined by considerations of molecular shape.

catDB – Enables seamless import of data from third-party software, increasing the openness of Catalyst. In particular, multi-conformation SD files can be input directly into Catalyst database construction, bypassing Catalyst conformation generation code.

catConfirm – Handling of some important chemistries has been significantly improved. These include cis-trans geometries in amide bonds and axial-equatorial populations in 1,4- disubstituted piperazines, each with user-tunable parameters.

The understanding of many difficult systems will be extended through the ability to request more than ten hypotheses in Hypogen model experiments.

A variety of user-requested features and bug fixes have been included.

Catalyst 4.8 continues its multi-platform support for Linux (server), IBM AIX* (server), and SGI (client and server). Processes such as database construction and searching are supported on these heterogeneous platforms, with an ability to launch jobs across IRIX+LINUX+AIX platforms concurrently, dramatically reducing processing time.

“Accelrys’ goal is to develop technology tools that enable our pharmaceutical and biotechnology customers to improve the quality and efficiency of their research process and ultimately to bring new therapeutics to market faster and more cost effectively,” said Dr. Scott Kahn, chief science officer of Accelrys. “To that end, we continue to make improvements to Catalyst 4.8 in order to provide life scientists with the most advanced pharmacophore modeling and 3D database searching capabilities critical to the drug discovery process.”

For additional information on Catalyst 4.8, please visit http://www.accelrys.com/catalyst.

Catalyst is a registered trademark of Accelrys Inc. within the United States and/or various other countries. * Indicates trademark or registered trademark of IBM Corporation. AIX is a registered trademark of IBM Corporation.

by Corinne Jones

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