Subject: SMACK 1.0 - molecular database query converter and optimizer

From: George Vacek <vacek{at}eyesopen.com>
Date: Tue, 10 Aug 2004 16:00:10 -0600

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.

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.

For further information, please visit www.eyesopen.com or contact
business{at}eyesopen.com.

Regards,
George Vacek
VP, Business Development
OpenEye Scientific Software