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Accelrys Fast-tracks Scientific Innovation with Modeling and Simulation Software Release
Product News

Accelrys Fast-tracks Scientific Innovation with Modeling and Simulation Software Release

Accelrys Fast-tracks Scientific Innovation with Modeling and Simulation Software Release
Product News

Accelrys Fast-tracks Scientific Innovation with Modeling and Simulation Software Release


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Accelrys, Inc., a leading scientific enterprise R&D software and services company, has announced the release of Accelrys Discovery Studio® 3.5 modeling and simulation software during the company's European Science Symposium in Brussels. The latest release extends Discovery Studio's portfolio of small-molecule ligand design and market-leading biological simulation tools, including a new, validated ligand-profiling database for drug repurposing studies, new science to assess the development potential of putative biologics and many additional enhancements that help deliver a highly effective life sciences modeling and simulation environment.

New, validated science built upon active, ongoing partnerships is the keystone underlying the latest Discovery Studio 3.5 release. Discovery Studio's new ligand-profiling solution uses a spatial aggregation propensity algorithm and Developability Index licensed from the Massachusetts Institute of Technology (MIT) and validated in collaboration with Novartis Pharma AG. Capabilities such as these provide important indicators of whether ligands and proteins will be good candidates for downstream development.

"The current economic squeeze on scientific resources across industries is counterbalanced by a continuing critical need for scientific innovation and excellence," said Senior Vice President and Chief Technology Officer Dr. Matt Hahn. "Deploying Discovery Studio modeling and simulation software on the scientifically aware Accelrys Enterprise Platform can help organizations meet the critical performance, cost and innovation goals that define today's increasingly information-driven R&D environments."

Discovery Studio 3.5 accelerates innovative modeling and simulation workflows by providing:

- New science supporting small-molecule ligand design including a new ligand-profiling database for drug repurposing and side-effect studies; new in situ lead optimization and core-hopping tools for fragment-based drug design; and new activity cliffs and activity effects analysis based on Matched Molecular Pairs analysis
- New science supporting biotherapeutics including new calculations for ranking protein-protein aggregation and improved capability to perform pH-dependent mutation energy (binding) calculations
- Up-to-date Scientific Collections, enabling organizations to build, deploy, analyze and report on complex scientific data types using the Accelrys Enterprise Platform  
- Updated partner ecosystem including support for the latest releases of CHARMm molecular simulation software and the MODELER program for comparative protein structure modeling
- Enhanced usability, accessibility and visualization including enhanced generation of receptor-ligand interaction surfaces and improved display and rendering of 3D molecular objects

Discovery Studio provides comprehensive modeling and simulation capabilities for computational chemists, computational biologists and other scientists engaged in either small or large molecule life sciences R&D. The software speeds innovation, reduces costs, enhances productivity and improves outcomes through the automation and expert use of predictive science.

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