MOE 2009.10  
   
   

 
MOE: Molecular Operating Environment Structure-Based Design Pharmacophore Discovery Protein & Antibody Modeling Molecular Modeling & Simulations Cheminformatics & (HTS) QSAR Medicinal Chemistry Applications Methods Development & Deployment

Major New Applications in MOE 2009.10

Real Time Ray-traced Graphics Protein/Antibody Modeling
LowModeMD Conformational Search Synthetic Score Descriptor
Scaffold Replacement/Fragment Linking MOE/web SOAP Server

Major New Features in PSILO 2010.02

Management of Project Data Pocket Similarity
Enhanced Web-based Search Active Site Superposition

User Group Meeting 2010

European UGM 2010 European User Group Meeting

October 18 - 21, 2010

Cambridge, UK

Journal Articles

2D Depiction of Fragment Hierarchies 2D Depiction of Fragment Hierarchies A. M. Clark
A method for depicting and presenting fragment hierarchies of molecules, showing common structural features with uniform 2D depiction motifs.
J. Chem. Inf. Model., 2010, 50 (1), pp 37-46
ACS AuthorChoice: Free Access

     

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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News

February 16, 2010
Chemical Computing Group Announces the New Version of PSILO™

February 04, 2010
Chemical Computing Group Announces Winners of the CCG Excellence Award for the Spring 2010 ACS National Meeting

December 08, 2009
Chemical Computing Group Inc. Releases New Version of the Molecular Operating Environment

November 19, 2009
Chemical Computing Group Inc. Releases GOLD Integration Technology

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