The recent availability of novel structures for several G-protein coupled receptors (GPCRs) has provided new opportunities for structure-based drug design of ligands against this important class of targets. We will discuss newly developed methods for improved prediction of ligand binding modes and loop conformations, followed by a systematic analysis of the accuracy of rigid-receptor docking, induced-fit docking, and loop modeling in GPCR structures and homology models.

Woody Sherman, Vice President of Applications Science, presents an overview of what's new in Schrödinger Suite 2012. Among the topics to be discussed are:

• New features and enhancements
• Scientific advances
• Native Mac support
• Improved Maestro graphics
• Improved Ligand Interaction Diagram (LID)
• Running KNIME workflows directly from Maestro
• Running Schrödinger software on the Amazon Cloud
• SiteMap detection of shallow binding sites for protein-protein interactions
• Enhanced Maestro productivity tools

   

Canvas is a powerful set of cheminformatics tools for ligand-based drug discovery, and a number of popular features have been added in the last year. In this seminar, Dr. Steve Dixon, Director of Ligand-Based Design, will give special attention to these recent additions which include facilities for:

• Eliminating redundant data and building better models via Feature Selection
• Detecting, organizing, and analyzing chemical scaffolds
• Improving ligand libraries by filling holes and optimizing properties
• Identifying significant pharmacophoric preferences in a lead series
• Visually analyzing potency using kernel-based PLS