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For Immediate Release
Santa Fe, NM, September 24, 2004 - OpenEye Scientific Software, Inc. is pleased to announce the release of OMEGA 1.8. OMEGA generates multi-conformer structure databases with unprecedented speed and reliability, suitable for use with the large libraries required for computer-aided drug design. "OMEGA is the most suitable tool for conformational analysis on large chemical databases," says Geoff Skillman, OpenEye's Vice President of Research.
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. Matt Stahl, Senior Vice President at OpenEye remarks, "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 a distance bounds method followed by MMFF refinement to get better starting structures. The ring templates have been greatly improved, so that OMEGA yields better ensembles of structures. It is also possible now to refine the output structures with MMFF and solvation effects. Finally, OMEGA has been rewritten to use the OEChem Toolkit for file I/O and molecular data processing. Therefore, for instance, OMEGA robustly reads and writes specification-compliant SMILES, SDF, MOL, MOL2, PDB, FASTA, MacroModel, XYZ, and OEBinary file formats. The OEBinary output format has a very compact representation of molecular conformers, and so it is particularly suitable for multi-conformer databases.
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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