Scalable Software. Scalable Science.
MOE 2008.10  
   
   

 
MOE: Molecular Operating Environment Pharmacophore Discovery Structure-Based Design Protein Modeling and Bioinformatics Cheminformatics and QSAR Medicinal Chemistry Applications High Throughput Discovery Molecular Modeling and Simulations Methods Development and Deployment

New Applications and Updates in MOE 2008.10

Antibody Modeler BREED: 3D Ligand Generator
Protein Sidechain Library Small Molecule Scaffold Database
Surfaces and Maps Structure Activity Report

User Group Meeting 2009

CCG UGM 2009 North American User Group Meeting

June 23 - 26, 2009

Montreal, Canada

     

CCG European UGM 2009 European User Group Meeting

September 29 - October 2, 2009

Basel, Switzerland

Journal Articles

Detection and Assignment of Common Scaffolds in Project Databases of Lead Molecules Detection and Assignment of Common Scaffolds in Project Databases of Lead Molecules A. M. Clark and P. Labute
The underlying algorithms for the Structure-Activity Report are now available in the scientific literature:
J. Med. Chem., 2009, 52 (2), pp 469–483

     

SD File Processing with MOE Pipeline Tools SD File Processing with MOE Pipeline Tools A. M. Clark and P. Labute
We present a series of SD command line tools for the preparation of small molecule databases including protonation and tautomer enumeration, filtering, sorting and descriptor calculations.

     

Ligand Scaffold Replacement using MOE Pharmacophore Tools Ligand Scaffold Replacement using MOE Pharmacophore Tools A. Deschênes and E. Sourial
We describe a scaffold replacement methodology based upon an extension of MOE's pharmacophore features. The special "Link" pharmacophore features can be used in conjunction with other features, SMARTS patterns and volume constraints.

     

Protonate 3D: Assignment of Macromolecular Protonation State and Geometry Protonate 3D: Assignment of Macromolecular Protonation State and Geometry P. Labute
Protonate 3D is an application which assigns protonation states and geometries (taking titration into account) to macromolecular structures using an algorithm that solves the Unary Quadratic Optimization problem.

     

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SVL Exchange

The Scientific Vector Language (SVL) code exchange is a site for the MOE™ user community.
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News

November 4, 2008
Chemical Computing Group Releases New Version of the Molecular Operating Environment

October 22, 2008
Chemical Computing Group Announces Winners of the CCG Excellence Award for the Spring 2009 ACS National Meeting

August 25, 2008
Chemical Computing Group Releases New Product PSILO - A Macromolecular Repository with Version Control and a Web-Based Search Interface

July 21, 2008
Chemical Computing Group Announces Winners of the CCG Excellence Award for the Fall 2008 ACS National Meeting

July 7, 2008
OMEGA Multi-Conformer Databases Now Compatible with MOE

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