EON v2.1.0 released

ENHANCEMENTS

• Adds support for MPI
• The command line flags for specifying which charges to use have been simplified. There is now a single flag '-charges'. The default behavior is to calculate MMFF charges which is unchanged from the previous version. To use charges that have been pre-calculated outside of EON, use the '-charges existing' flag. These charges must already be present on the query and database molecules. The input file format used should be capable of storing charges which means OEB or MOL2 files should be used.
• This release adds EON to the set of applications that now use a common script in the "openeye/bin" directory to determine the appropriate architecture and run the associated binary
• On Microsoft Windows, there is now an installer that installs the documentation and sets up a command prompt to facilitate running the EON command line

• Fixed a bug to ensure that SD data present in the database is passed on to the EON hitlist. Note that this is specific to SD data other than ROCS scores. Since EON can modify the conformation, any ROCS scores would no longer be valid so they are removed from the output. Note that the score reported as EON_ShapeTanimoto is the final Shape Tanimoto calculated from the best conformation found inside EON.
• Fixed a bug that caused a crash when trying to write an empty hitlist
• Fixed a bug that prevent '-salt' from working
• Added better error checking and messages for input. All input must be molecules and cannot be shape queries.

EON is available for download now. Existing licenses will continue to work. If a new license is needed, please contact your account manager or business@eyesopen.com to request a new one.

RESOURCES

• Download
• Documentation
• Request evaluation
• Product information
• Related publications

About OpenEye Scientific Software

OpenEye Scientific Software Inc. is a privately held company headquartered in Santa Fe, New Mexico, with offices in Boston, Massachusetts, Strasbourg, France and Tokyo, Japan. It was founded in 1997 to develop large-scale molecular modeling applications and toolkits. Primarily aimed towards drug discovery and design, areas of application include:

• chemical informatics
• structure generation
• shape comparison
• docking
• fragment replacement
• electrostatics
• crystallography
• visualization

The software is designed for scientific rigor, as well as speed, scalability and platform independence. OpenEye makes most of its technology available as toolkits - programming libraries suitable for custom development. OpenEye software typically is distributable across multiple processors, supports 64-bit processing, and runs on Linux, Windows and Mac OS X. For further information on the company and its products, see www.eyesopen.com

For additional information
Joseph Corkery, M.D.
Vice President, Business Development
+1-505-473-7385 x76
Email: business@eyesopen.com