Subject: ROCS 2.1 and EON 1.1 released - shape and electrostatics in ligand-based drug design

From: George Vacek <vacek (a) eyesopen.com>
Date: Tue, 15 Feb 2005 15:25:46 -0700

OpenEye announces the release of ROCS 2.1 and EON 1.1, which screen 
databases of molecules for shape and electrostatic similarity, 
respectively, and thereby facilitate lead generation in drug discovery. 
In a typical workflow, with a known active as the query molecule, ROCS 
is used to screen multi-conformer corporate databases, while EON is used 
as a secondary screen on the best ROCS results. This process can be run 
on million-compound libraries in a day on a single processor. Recently, 
researchers at Wyeth wrote, "The ROCS-identified molecules provided us 
with ideal, lead-like scaffolds for further development." [T.S. Rush, et 
al., J. Med. Chem., 2005]

Key new features in ROCS 2.1 and EON 1.1 include:
7 support for CCP4 and XPLOR map files as grid queries
7 new chemically aware color force-fields
7 more efficient scaling to large numbers of processors
7 improved workflow between ROCS and EON

Shape and electrostatics are whole molecule properties and fundamental 
metrics with significant advantages over 2D descriptors or simple 
pharmacophore models. ROCS and EON screens of corporate collections have 
successfully rescued hits missed by HTS, generated alignments for QSAR 
models, and driven SAR analyses. The Wyeth publication credits the 
software with "allowing us to 'scaffold hop' to molecules without the 
same toxicity and potential intellectual property issues as the query."

For further information, please visit www.eyesopen.com or contact
business (a) eyesopen.com.

Regards,
George Vacek
VP, Business Development
OpenEye Scientific Software