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For Immediate Release
Santa Fe, NM, July 9, 2004 - OpenEye Scientific Software, Inc. is delighted to announce the release of SMACK 1.0, an efficient converter and optimizer of molecular database queries. "SMACK is an important component of Vertex's Cheminformatics infrastructure," stated Patrick Walters, Ph.D., Principal Investigator, of Vertex Pharmaceuticals. "SMACK has been used to convert tens of thousands of queries over the past few years. We have been consistently impressed by the program's performance and the support provided by the OpenEye staff."
SMACK quickly converts substructure and reaction queries expressed in MDL file formats to Daylight's SMARTS strings. "While SMACK could have pedagogical value to anyone who wants to improve their SMARTS writing ability," says Roger Sayle, VP of Software Development at OpenEye, "the software is most useful for companies with a DayCart or Merlin database system, particularly those that wish to allow chemists using ISIS/Draw or ChemDraw to query the system."
SMACK also automatically optimizes SMARTS queries for pattern-matching performance both in terms of average search times and maximum search times, which is more important for interactive searches. Typical transformations simplify logical semantics, remove redundant atom and bond expressions, and reorder factors for faster matching against medicinal and organic chemistry databases. "The optimizations are completely independent of the language used and apply equally well to compiling source code as they do to simplifying substructure queries in chemoinformatics," says Dr. Sayle, who is also a contributor to the GNU project's GCC compiler.
About OpenEye
OpenEye Scientific Software was founded in 1997 to develop large-scale modeling applications and toolkits. Primarily geared towards drug discovery and design, areas of application include structure generation, docking, shape comparison, charge and electrostatics, chemical informatics and 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 with PVM, supports 64-bit processing, and runs on Linux, Windows and Mac, as well as HP/Compaq, IBM, SGI and SUN flavors of UNIX.
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