Subject: OMEGA 1.8 released - systematic high-throughput conformer generation

From: George Vacek <vacek[at]eyesopen.com>
Date: Tue, 12 Oct 2004 10:45:07 -0600

OpenEye is pleased to announce the release of OMEGA 1.8. OMEGA generates 
multi-conformer structure databases with unprecedented speed and 
reliability, making it the most suitable tool for use with the large 
chemical libraries required for computer-aided drug design.

OMEGA can conformationally expand drug-like molecules in fractions of a 
second, yielding a throughput of hundreds of thousands of compounds per 
processor per day; distributed processing via PVM expands even the 
largest libraries in reasonable time frames.  Despite its incredible 
speed, OMEGA is very good at generating conformational ensembles that 
include the bioactive conformer.  Studies have shown that OMEGA is more 
reliable in reproducing crystal structures than programs that take 
orders of magnitude more time, and the latest release is better yet.

OMEGA 1.8 includes several important new features. When given 1D or 2D 
input, OMEGA now uses distance bounds followed by MMFF refinement to get 
better starting structures. Ring templates have been greatly improved, 
so that OMEGA yields better ensembles of structures. Refinement of the 
output structures with MMFF and solvation effects is also now possible. 
Finally, OMEGA has been rewritten to use OEChem for file I/O and 
molecular data processing, so OMEGA robustly reads and writes 
specification-compliant SMILES, SDF, MOL, MOL2, PDB, FASTA, MacroModel, 
XYZ and OEBinary file formats. The OEBinary format has a very compact 
representation particularly suitable for multi-conformer databases.

For further information, please visit www.eyesopen.com or contact 
business[at]eyesopen.com.

Regards,
George Vacek
VP, Business Development
OpenEye Scientific Software