The MM-GB/SA scoring technique has become an important computational approach in lead optimization. Despite showing good accuracy, much work is still necessary to address some of its limitations such as the ones related to poor description of protein desolvation and protein-ligand electrostatic interactions. In this presentation, Schrödinger user Dr. Cris Guimaraes discusses modifications to the MM-GB/SA protocol, successes in correlating predicted versus experimental ligand binding affinities, and a KNIME workflow useful for deploying such methodology in production environments.

Canvas is a powerful set of model-building and cheminformatic tools for ligand-based drug discovery. In this presentation, Product Manager Dr. Steve Dixon delivers an overview of Canvas. Special attention will be devoted to Canvas's graphical user interface, a spreadsheet-like environment that is well-equipped to handle the extremely large ligand libraries that characterize cheminformatics research.

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.

For a full list of software features, click here. Maestro Elements runs on Windows desktop machines and comes with all of its modeling capabilities built-in.

In this seminar, MacroModel and ConfGen product manager, Dr. John Shelley, will provide an overview of the various conformation search methodologies available in MacroModel and ConfGen, and will explain which methodologies are best suited to particular tasks. Special emphasis will be placed on ConfGen, which has been designed and tuned with the goal of rapidly and systematically generating close approximations of bioactive ligand conformers. Recent advances in ConfGen technology will also be highlighted. Dr. Shelley will present data showing ConfGen's ability to accurately reproduce bioactive conformers using settings tuned to produce various speed/performance trade-offs.

In this seminar, Vice President Peter Shenkin discusses two new products, Core Hopping and the R-group Analysis workflow. The former allows users to explore core modifications either with or without the benefit of a receptor structure, while the latter allows users to visualize R-group modifications and 2D SAR data in an intuitive, tabular format. Dr. Shenkin will discuss relevant methodology and describe usage examples of each program.