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MONTREAL, Canada - October 23, 2013

Chemical Computing Group (CCG) is pleased to announce the 2013 release of the Molecular Operating Environment (MOE). MOE version 2013.08 introduces a new pharmacophore scheme based on Extended Hückel Theory, biologics applications for de novo and knowledge-based loop and linker modeling as well as enhancements in water placement for solvent analysis. Select core system developments in MOE 2013.08 include 64-bit support and system manager grouping hierarchy for project data. Key MOE 2013.08 features consist of:

  • Extended Hückel Theory for Pharmacophore Discovery
  • de novo Loop and Linker Modeler
  • Protein Alignments and Superpositions
  • Core System Enhancements (64-bit support)
  • Interface to Mogul from CCDC
  • Solvent Analysis using 3D-RISM Enhancements

"We placed significant effort in applying Extended Hückel Theory (EHT) to the pharmacophore discovery applications in MOE," said Paul Labute, President and CEO of CCG. "The EHT pharmacophore scheme in MOE is sensitive to ligand electronic effects and uses interaction energies between complimentary acceptor and donor partners to generate potential pharmacophore hit candidates." The extension of EHT as part of the MOE pharmacophore tools provides the opportunity to identify non-standard interactions that are difficult to detect using standard pharmacophore search protocols.

"The increased interest in computational tools for understanding and analyzing the behaviour of proteins and biologics has introduced multiple challenges in drug discovery," said Elizabeth Sourial, Director of Scientific Services at CCG. "To alleviate some of the difficulties in studying and developing biologics, we have introduced new computational screening capabilities in MOE 2013.08 which will enable scientists to efficiently perform loop and linker modeling, virtual mutagenesis for property modulation and rigid-body conformational search."

Additional important features in MOE 2013.08 include an interface to CCDCs Mogul and water placement using 3D-RISM for solvent analysis. With the new Mogul interface, medicinal chemists will have easy access to a knowledge-based library of small molecule geometry, derived from the Cambridge Structural Database (CSD), to assess statistical molecular conformations directly from MOE. In the area of solvent analysis, the placement of predicted water molecules is generated through a modified 3D-RISM calculation for improved accuracy. For more information on MOE 2013.08, please contact: info@chemcomp.com

About Chemical Computing Group

CCG (Chemical Computing Group) is a leading supplier of software solutions for life sciences. With a proven track record in scientific innovation, CCG continues to provide state-of-the-art applications in drug discovery to pharmaceutical, biotechnology and academic researchers. CCG’s software platform is the Molecular Operating Environment (MOE) which is used by computational chemists, medicinal chemists and biologists in the major pharmaceutical and biotechnology companies throughout the world. CCG has a very strong reputation for collaborative scientific support, maintaining support offices in both Europe and North America. Founded in 1994, CCG is headquartered in Montreal, Canada. For more information visit: www.chemcomp.com

For additional information please contact:
Raul Alvarez
Senior Marketing Manager

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