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Posted: October 1, 2007

Chemical Computing Group Releases New Version of the Molecular Operating Environment

(Nanowerk News) Chemical Computing Group Inc. (CCG) announces the general release of the 2007.09 version of the Molecular Operating Environment (MOE). The 2007 release contains new technology for
* Scaffold Replacement methodology integrated with Pharmacophore Discovery tools.
* Protonate3D – assignment of ionization and proton geometry in macromolecules.
* Pipeline tools for tautomer and ionization state enumeration of small molecules.
* LigX – an application for structure-based ligand optimization designed for medicinal chemists.
* Ligand Receptor docking and an interface to BioSolveIT’s FlexX docking engine.
* Antibody and multimer protein modeling with new protein geometry scoring functions.
Paul Labute, President and CEO of CCG said that “our customers will benefit from the new technology contained in MOE 2007.09. We have made significant advances with our Pharmacophore Discovery technology, notably in the preparation and storage of compound databases, annotation of molecular recognition features and our Scaffold Replacement methodology. These advances provide our customers with an industry-leading virtual screening platform for their discovery efforts.”
Labute went on to say that “the Protonate3D application is a significant advance in the interpretation and preparation of x-ray crystal structure information. The limited resolution of x-ray crystallography has often been problematic for macromolecular systems modeling because key proton information is generally unobservable. Protonate3D will help scientists to reconstruct that missing information and make better use of their structural data.”
Medicinal chemists are increasingly interested in using our computer-aided molecular design technology (CAMD) and Labute said that “the 2007 release of MOE contains technology specifically designed for medicinal chemists. The LigX Ligand Explorer application allows medicinal chemists to quickly investigate potential small molecule optimizations directly in the active site of a receptor with full ligand and receptor active site flexibility. The easy-to-use Scaffold Replacement technology is designed mimetic projects and the discovery follow-on chemical series. We believe that these tools, along with the enhanced MOE/web browser interface, will provide a strong foundation of CAMD capabilities to the medical chemistry community.”
Labute also pointed out that “we are pleased to have collaborated with a number of other software providers in the past year. Our customers will benefit from our efforts regarding BioSolveIT’s FlexX docking engine, Molecular Networks’ Corina 3D converter, OpenEye’s Omega conformation generator and Dr. James Stewart’s MOPAC 2007 quantum chemistry package. Many of the forward-looking companies are collaborating to better serve their customers and we look forward to an increased spirit of collaboration in the future.”
Chemical Computing Group Inc. is a leading supplier of scientific software for Life Sciences and has been operating since 1994. Chemical Computing Group’s software platform is the Molecular Operating Environment (MOE) that integrates visualization, simulation and methodology development in one package. MOE contains a wide variety of built-in applications in the fields of Cheminformatics, Bioinformatics, Computer-Aided Molecular Design and Molecular Modeling. MOE runs on a wide variety of computers including Windows, Linux, Macintosh and Unix systems both for the desktop and in parallel computing clusters. MOE is used by biologists, medicinal chemists and computational chemists in many pharmaceutical companies, biotechnology companies and universities throughout the world.
Chemical Computing Group is headquartered in Montreal, Canada. Its web site is www.chemcomp.com. E-mail enquiries can be sent to info@chemcomp.com.
Source: Chemical Computing Group Inc.