We are pleased to announce the release of Schrödinger Suite 2009 Update 1, which users can obtain from the Download Center on our website.
Those who are already using Suite 2009 are encouraged to upgrade. For a more indepth look at individual aspects of Suite 2009, you can find an article by Schrödinger Director of Ligand-Based Design Dr. Steve Dixon in the winter newsletter, in which he introduces us to Canvas, Schrödinger's new tool for cheminformatics research, the interface of which is now available in beta form. Above, Schrödinger Director of Structure-Based Research Dr. Matt Repasky introduced the DockingScore, which greatly improves enrichment factors on database screens by incorporating ligand state penalty information.
As part of our spring seminar series, Schrödinger Vice President of Applications Science Dr. Woody Sherman provided an introduction to Suite 2009. The recorded presentation can be found at the link below, and contains an introduction to a wide variety of selected features.
https://schrodinger.webex.com/schrodinger/lsr.php?AT=pb&SP=EC&rID=32826822&rKey=BEE20C55C9871197
In addition to many advances in the underlying science that drives the software, Suite 2009 contains a number of practical improvements that allow users to more easily interpret data, as well as a variety of enhancements that affect practical aspects of day-to-day work with the software. Among these features are:
New tools for structure visualization
Maestro's Workspace assistant toolbar allows users to apply easily interpreted rendering schemes to complex structures with just one or two clicks, while support for horizontal interlaced stereo monitors opens up new options for 3D visualization. Maestro is now a native Windows application, which brings with it a considerable number of practical enhancements including easier installation and an improved look and feel. Additionally, both the Maestro Project Table and Schrödinger KNIME Extensions now render high-quality 2D structures.
Enhanced platform support
Additional programs and workflows have been ported to Windows for the 2009 release, with Induced Fit Docking and the Virtual Screening Workflow allowing users to perform flexible receptor docking and hierarchical, high-throughput docking experiments from a desktop PC. The availability of x86 64-bit Linux executables facilitates performance gains of up to 30% for some programs.
The Pymol4Maestro plug-in
The PyMol4Maestro plug-in is implemented as a Python script, which is invoked from Maestro, the graphical user interface for all of Schrödinger's computational programs. The script seamlessly launches PyMOL, automatically loading Maestro's current molecular content. The plug-in script is available from and supported by both Schrödinger and DeLano Scientific; in addition to being bundled with PyMOL 1.2, it will also be available from Schrödinger's Script Center.