Woody Sherman, Vice President of Applications Science, presents an overview of what's new in the recently released Schrödinger Suite 2011. Among the features to be discussed are:

• Improved graphics and greater customizability in Maestro
• Enhanced homology modeling workflow with easy multimer building in Prime
• New VSGB2.0 energy function and improved side chain/loop predictions in Prime
• GPGPU-enabled Core Hopping
• Metadynamics in Desmond

The presentation will last about one hour, and includes time for questions.

In this presentation, Product Manager Kathryn Loving discusses Maestro Elements, a molecular visualization environment developed to facilitate communication and collaboration between modelers and chemists. Maestro Elements is fully compatible with Maestro, but is designed for occasional users who interact with a full-time modeler within their organization. Task-oriented interfaces in Maestro Elements flatten the learning curve, allowing chemists and biologists to visualize data provided by modelers, and perform single "what if" calculations on their own with minimal setup work required. Several different interface options are available, depending on whether the user wants to visualize data, do a few quick experiments, or try more advanced modeling tasks. Dr. Loving will provide an overview of the interface, present common usage scenarios, and discuss various software features.

Maestro is the graphical interface to most of Schrödinger's computational programs. Maestro's is capable of performing a wide variety of tasks, some of which you might not have been aware of. In this brief presentation, you can get a quick refresher on basic Maestro operations, as well as a step-by-step walkthrough of several different tasks useful for almost any kind of molecular modeling work.

Over the last several years, significant efforts have been made to explore both natural and synthetic drug-like molecules that contain macrocycles. The reasons for doing so are multifold: Macrocyclic drug-like molecules are diverse compounds with potentially high binding affinity and target selectivity. However, macrocycles present challenges for molecular modeling because the rings and often the molecules themselves are atypically large for drug-like molecules.

In this presentation, MacroModel product manager John Shelley discusses two new approaches to conformer searches for macrocycle-containing molecules. The first uses MacroModel’s Large Scale Low Mode (LLMOD) method with non-default parameters. The second is a meta-sampling approach that uses a combination of simulation cycles and LLMOD search steps. Results of these methods are compared to those from other published work.

As docking, homology modeling, and other computational tools for structure-based drug design grow in popularity, an increasing number of users are approaching the software for the first time. In this follow-up to the "Maestro refresher" presentation, learn the basics and a few best practices for structure-based drug design using programs like Maestro, Glide, and Prime. New software features will be given special attention in this talk.

Seurat is a single integrated interface to all the chemical, biological, and preclinical data each member of an R&D project needs in order to make decisions. Seurat features powerful and flexible searching, analysis, visualization, reporting, and collaboration tools, all of which help scientists manage their workflows and expedite the research process. In this presentation, Seurat Product Manager James Baxendale will discuss how your project team can use Seurat as a self contained "out-of-the-box" data management solution. For researchers with established databases and tools, Dr. Baxendale will describe how Seurat can be easily configured to integrate with your existing infrastructure and data sources.