2012 Press Release

FOR IMMEDIATE RELEASE

CHEMICAL COMPUTING GROUP RELEASES
MOE VERSION 2012.10
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 MOEs 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 MOEs 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 MOEs position in the
macromolecular drug discovery space. To learn more about MOEs 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 Hckel 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. CCGs 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 l Senior Marketing Manager l (514) 393-1055 l marketing@chemcomp.com