Accelrys Announces DS Modeling 1.2 – SBD: Structure-Based Design Tools for Drug Discovery

Posted on September 8, 2003 By Corinne Jones News

San Diego, CA, September 8 2003

Accelrys Inc., a wholly owned subsidiary of Pharmacopeia, Inc. (NASDAQ: PCOP), today announced the release of its structure-based design tools for the Discovery Studio(R) family of products. DS Modeling 1.2 – SBD is a client-server environment for in silico drug design on Windows(R)-based personal computers.

The functionality of DS Modeling 1.2 – SBD is based on well validated lead optimization tools from Accelrys’ Insight II and Cerius2(R) modeling and simulation products. Developed for life science research organizations, it contains functionality for fast, accurate, and flexible docking and scoring of candidate drug ligands to a target macromolecule receptor site, de novo ligand design, and in situ ligand energy minimization using validated scientific methodology. The Discovery Studio family’s experiment wizards, integrated graphical representation of results, and project knowledge management system enable researchers to perform structure-based design in an easy-to-use and highly interactive manner.

“Accelrys strives to provide researchers with products built on proven science to aid in the discovery of new therapeutics,” said Dr. Scott Kahn, chief science officer, Accelrys. “By bringing our Unix workstation structure-based design tools to the desktop, we hope to expand access to these technologies and enable collaboration between scientific disciplines.”

The DS Modeling 1.2 – SBD components being released include the following:

  • DS LigandFit – provides accurate and fast docking and scoring capabilities for compounds to receptor sites. Automatic active site finding explores multiple hypotheses for binding site locations. Capable of fully parallelized computing with optional concatenation of additional experiments, including in situ ligand minimization using DS CHARMm(R) Lite and scoring using DS LigandScore.
  • DS LigandScore – enables researchers to objectively evaluate ligand-protein interactions with scoring functions and descriptors. Additionally, consensus scoring can be applied to rank ligands in virtual screening studies.
  • DS CHARMm Lite – used for in situ ligand minimization with the highly regarded and widely used CHARMm simulation engine.
  • DS Ludi – a de novo design program for simulated fitting of drug-like fragments to a receptor target helps researchers design lead candidates for experimental synthesis.

    About the Discovery Studio Family

    The Discovery Studio suite is a comprehensive family of software products for the life sciences that spans informatics, modeling and simulation. It is composed of tools, client-server applications, and databases that help solve key problems encountered by researchers. The Discovery Studio design enables collaboration across scientific disciplines through a centralized knowledge management system, connecting the research conducted by biologists and chemists.

    The Discovery Studio family also incorporates industry-standard components, enabling DS products to take advantage of existing IT infrastructure, and integrate with third party and in-house applications.

    • by Corinne Jones

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