Subject: EON 1.0 - chemical similarity analysis via comparison of electrostatics

From: George Vacek <vacek:at:eyesopen.com>
Date: Tue, 17 Aug 2004 12:38:34 -0600

OpenEye Scientific Software, Inc. announces the release of EON 1.0, a 
program that screens databases of molecules for electrostatic similarity 
to a lead compound and should contribute significantly to lead 
generation and library design.  Anthony Nicholls, President and Founder 
of OpenEye, points out "In some of our recent work, which will soon be 
in press, EON's electrostatics Tanimoto was shown to be an important 
variable in discriminating classes of active and inactive compounds for 
the diverse cases of COX2, progesterone, dopamine and the calcium ion 
channel."

EON is an electrostatics comparison program; it compares electrostatic 
potential maps of aligned molecules and determines a rigorous Tanimoto 
measure for the comparison, so that the queried molecules can be quickly 
sorted according to similarity.  Such analysis provides an intuitive 
measure of similarity; the results simply look right.  "If you view the 
electrostatics of two molecules with a high Tanimoto, they clearly look 
alike, and you expect that they will interact in a similar fashion," 
says Bob Tolbert, OpenEye's Vice President of Development.

"EON is also designed to work with ROCS results, thus yielding compounds 
with both similar shape and similar electrostatics," emphasizes Tolbert. 
  ROCS rapidly compares 3D molecular shapes, appropriate for screening 
corporate databases to generate leads with similar shape to known 
binders of a target protein.  Shape and electrostatics are not only 
whole molecule properties but also fundamental metrics.  So they are 
expected to show significant advantages over 2D descriptors when used 
for modeling, for example, quantitative structure activity relationships 
(QSAR).  Early users of EON have already remarked on its utility for 
driving SAR discussions with medicinal chemists, generating 
electrostatics-based alignments for QSAR models, and hopping to new 
scaffolds.

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 OS X, 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