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

User Group Meeting 2008

North American User Group Meeting June 10-13, 2008 Montreal, Canada

New Applications and Updates in MOE 2007.09

Protonation State Assignment	Pharmacophore Discovery
Scaffold Replacement	Protein Analysis and Modeling
Ligand:Receptor Docking	Medicinal Chemistry Applications

Journal Articles

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 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.