April 19, 2011 - We are pleased to announce the release of Schrödinger Suite 2011. All products have been updated for this release! There have been significant scientific advances, as well as improvements to usability and performance, based largely on user feedback.
To download Suite 2011, please visit the Download Center.
A PDF version of the complete list of major new features may be downloaded by clicking here.
Here are some of the highlights:
New Science
- New structure-based P450 Site of Metabolism prediction
- Calculation of vibrational circular dichroism (VCD) for determining chirality
- New semiempirical NDDO library
Improved Science
- New energy model in Prime for greatly improved accuracy of side-chain and loop prediction
- Enhanced sampling of macrocycles in MacroModel
- Improved pKa accuracy (Epik)
- Improvements to ring templating in ConfGen and LigPrep
- Improvements to Induced Fit Docking (IFD) workflow
Major Improvements to Core Hopping Technology
- Support for GPGPU – screen ~170 cores/sec
- Support for receptor constraints if receptor is present
- Expanded core library
- Dynamic results viewer - view results while program is running
- Many new features
New Tools for Medicinal Chemists
- R-Group Analysis available in Maestro and Canvas: activity-cliff analysis; importance analysis, R-tables, etc.
Significantly Enhanced Graphics and Usability Improvements
- Improvements to all molecular representations, including surfaces and ribbons
- Ability to completely configure mouse button assignments
- Presets for graphics quality and appearance
- Ability to color surfaces by cavity depth
- Significant improvements to the Prime (homology modeling) user interface
- Significant improvements to cheminformatics molecular spreadsheet (Canvas)
- 2D Sketcher for structure input and modification
- Improvements to Ligand Interaction Diagram (LID)
Performance Improvements
- Faster job launch on all platforms, particularly on Windows