MOE: Molecular Operating Environment
MOE: Molecular Operating Environment Structure-Based Design Fragment-Based Design Pharmacophore Discovery Medicinal Chemistry Applications Biologics Applications Protein and Antibody Modeling Molecular Modeling and Simulations Cheminformatics and QSAR Methods Development and Deployment
Major New Features in MOE 2012.10
Integrated Protein Engineering Applications
Domain Motif Searching
Amber12:EHT: New Force Field for Biopolymers and Small Molecules
Reaction-based Library Enumeration and Screening
Usability Enhancements
Major New Features in PSILO 2012.11
PSILO: A Protein Structure Database System Domain Motif Search Non-redundant BLAST Summary Report Automatic GPCR Annotation Interactive Protein:ligand Interaction Diagrams
User Group Meeting 2013
CCG UGM & Conference 2013 in North America North American UGM & Conference

June 25 - 28, 2013

Montreal, Canada

   

CCG UGM & Conference 2013 in Europe European UGM & Conference

April 8 - 11, 2013

Amsterdam, The Netherlands
Journal Articles

Variability in Docking Success Rates Due to Dataset PreparationVariability in Docking Success Rates Due to Dataset Preparation
C. R. Corbeil, C. I. Williams and P. Labute
The MOE software with the newly developed GBVI/WSA dG scoring function is used throughout the study. For 80 % of the Astex targets, the MOE docker produces a top-scoring pose within 2 Å of the X-ray structure. For 91 % of the targets a pose within 2 Å of the X-ray structure is produced in the top 30 poses.
Springer Open Access
   

Scaffold Replacement in MOEScaffold Replacement in MOE
S. Grimshaw
A new application for performing scaffold replacements, fragment linking, and R-group optimization is presented. The application is applied to the discovery of novel p38 MAP kinase inhibitors, using the structures of a screening hit and the mature BIRB-796 inhibitor as starting points.
   

Training a Scoring Function for the Alignment of Small MoleculesTraining a Scoring Function for the Alignment of Small Molecules
S. L. Chan and P. Labute
A comprehensive data set of aligned ligands with highly similar binding pockets from the Protein Data Bank has been built. Based on this data set, a scoring function for recognizing good alignment poses for small molecules has been developed.
J Chem Inf Model, 2010, 50 (9), pp 1724-1735
ACS AuthorChoice: Free Access
   

more articles
Upcoming Events
Jun 11 - 13, 2013
Barcelona, Spain:
Empowered Antibodies Congress 2013

Jun 19 - 21, 2013
Boston, MA:
Structure-Based Drug Design

Jun 25 - 28, 2013
Montreal, Canada:
CCG UGM & Conference 2013 - North America

Jun 25 - 28, 2013
Vienna, Austria:
14th Tetrahedron Symposium

Jul 03 - 05, 2013
Nice, France:
RICT 2013

more events
SVL Exchange
The Scientific Vector Language (SVL) code exchange is a site for the MOE™ user community.
SVL Exchange
News
April 25, 2013
Chemical Computing Group Announces The Winners of the CCG Excellence Awards for the Fall 2013 ACS National Meeting

February 07, 2013
Chemical Computing Group Inc. (CCG) and the Cambridge Crystallographic Data Centre (CCDC) release a database of "linker" molecules extracted from the Cambridge Structural Database

January 7, 2013
Chemical Computing Group Announces Winners of the CCG Excellence Awards for the Spring 2013 ACS National Meeting

December 7, 2012
Chemical Computing Group Releases the New Version of Its Protein Structure Database System - PSILO 2012.11

November 21, 2012
Chemical Computing Group Releases MOE Version 2012.10 more news
Latest Updates
May 2013
Final Agenda for North American UGM & Conference 2013

April 2013
Open Position: Accountant

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