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CHEMICAL COMPUTING GROUP RELEASES THE NEW VERSION OF THE MOLECULAR OPERATING ENVIRONMENT – MOE 2011.10

MONTREAL, Canada December 15, 2011

Chemical Computing Group (CCG) announces the release of the 2011.10 version of the Molecular Operating Environment (MOE). MOE is a leading drug discovery software platform that integrates visualization, modeling and simulations, as well as methodology development, in one package. The new and enhanced features in MOE 2011.10 include:

  • Analysis of Solvent in Binding
  • Non-Bonded Interaction Visualization Model
  • Sequence Editor Redesign
  • Combinatorial Build in Pocket
  • Macromolecular System Preparation
  • GPCR Family Database and Alignment Tools

A key focus for the new release was the inclusion of a solvent map application. "We are very excited about the 2011.10 release of MOE," commented Paul Labute, President and CEO of CCG. "The new solvent application complements the extensive set of scientific tools already available in the MOE software package, and eliminates the need for external water mapping applications. Using MOE, researchers can, in just minutes, calculate and analyze solvent binding free energy maps. The ability to quickly and efficiently diagnose how water impacts ligand binding unveils new opportunities for ligand design."

A significant enhancement to existing applications in MOE is the redesign of the Sequence Editor. The Sequence Editor now offers synchronized coloring of residues by percent identity, similarity, Clustal X and RMSD, and has become a powerful tool for sequence analysis and manipulation, with the ability to cut/paste for loop grafting, inserting linkers and filling gaps. A second major development is the implementation of the Extended Hϋckel Model for calculating non-bonded interactions. Explained Labute, "We put great effort into optimizing the non-bonded interaction visualization model in MOE. Close collaboration with clients has resulted in a greatly enhanced tool that incorporates substituent influences on hydrogens when defining non-bonded interactions." Halogen bonds, H-bonds, CH-X and proton-π interactions can all be visualized in real time for interactive modeling.

Other key additions to MOE 2011.10 include a macromolecular system preparation application and a GPCR family database and alignment tool. The system preparation tool allows researchers working with crystal structures to use MOE to automatically correct an assortment of common problems in protein structures such as uncapped termini and missing loops. A walkthrough investigation of the hydrogen bonding network around the pocket can be performed, and desired state changes applied to tautomers, ionizable groups and hydroxyls. "We are pleased to be able to offer an aligned GPCR structure database as well as a system for automatic detection and classification of GPCRs. These will accelerate structural analysis and design for those working on GPCR targets," said Labute. In conclusion, Labute stated, "Our goal is to keep expanding and improving the set of scientific applications in MOE, to enhance the productivity and simplify the workflow of our clients. We feel we have achieved that with MOE 2011.10."

For additional information about MOE 2011.10 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
(514)393-1055
info@chemcomp.com.

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