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MONTREAL, Canada, November 21, 2012

Chemical Computing Group (CCG) announces the release of version 2012.10 of the Molecular Operating Environment – MOE. MOE includes applications for Structure-Based Design, Fragment-Based Design, Pharmacophore Discovery, Biologics & Protein Modeling, QSAR & HTS Cheminformatics and Medicinal Chemistry Design. The latest version of MOE comes with new applications focused in protein engineering and biologics tools as well as new enhancements in the areas of usability, force field development, advanced solvent analysis and reaction-based combinatorial library enumeration. Some of the new and enhanced features in MOE 2012.10 include:

  • Integrated Protein Engineering Applications
  • Domain Motif Search
  • Amber12:EHT: New Force Field for Biopolymers and Small Molecules
  • Reaction-based Library Enumeration and Screening
  • Usability Enhancements

"The expansion of MOE’s Biologics applications was a key focus for the 2012.10 version" commented Paul Labute, President and CEO of CCG. The new integrated protein engineering set of applications in MOE 2012.10 include residue scanning, optimal mutations detection and hot spot prediction capabilities. “Using MOE’s new protein Patch Analyzer, scientists will be able to predict hydrophobic and electrostatic hot spots to help determine key drivers of aggregation and protein association” explained Labute. New residue scanning capabilities will enable scientists to identify critical residues for affinity maturation and to modulate thermostability. These additions strengthen MOE’s position in the macromolecular drug discovery space. To learn more about MOE’s integrated protein engineering applications please visit: www.chemcomp.com/software-biologics.htm

A new force field - Amber12:EHT - implemented in MOE 2012.10, allows for consistent treatment of the energetics of proteins, ligands and protein-ligand interactions. "We worked closely with one of our clients for some time to implement this force field in MOE based on Extended Hückel Theory and Amber12 parameters. This brings the ability to capture electron resonance and withdrawal effects in conjugated systems, eliminating limitations inherent in approaches that use atom types" mentioned Labute.

The latest version of MOE incorporates new additions and enhancement in the areas of usability and efficiency. Customizable mouse mappings, keyboard shortcuts and a universal undo button are among the features included in the new 2012.10 version, offering a higher level of flexibility to existing users and lowering the learning curve for first-time users. Integration of 2D sketchers will facilitate 3D ligand modifications as users can now choose from a wide selection of preferred sketchers.

For additional information about MOE 2012.10 please contact: info@chemcomp.com

About Chemical Computing Group

Chemical Computing Group (CCG) is a leading supplier of software solutions for Life Sciences. Since its inception in 1994, CCG has been providing state-of-the-art applications for drug discovery to pharmaceutical, biotech and academic researchers. CCG’s products and services are used by biologists, medicinal chemists and computational chemists throughout the world. Chemical Computing Group has a proven track record in scientific innovation, consistently releasing new versions and upgrades for all its products. CCG has a very strong reputation for collaborative scientific support, with offices in both North America and Europe. CCG headquarters are in Montreal, Canada. For more information visit: www.chemcomp.com

For additional information please contact:
Raul Alvarez
Senior Marketing Manager

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