OpenEye Releases New Versions of Its Ligand-Based Design Applications ROCS and EON.SANTA FE, N.M. -- OpenEye Scientific Software OpenEye Scientific Software develops large-scale molecular modeling applications and toolkits. Scope Primarily geared towards drug discovery and design, areas of application include structure generation, docking, shape comparison, charge/electrostatics, cheminformatics , Inc., the developer of innovative molecular modeling and cheminformatics solutions for drug discovery, announced today it had released v2.3 of ROCS, its shape and chemical overlay application, and v2.0 of EON, its electrostatic field comparison application. The combination of ROCS and EON is primarily aimed at 3D molecular similarity analysis for virtual screening. ROCS uses a Gaussian-based representation of molecular shape that permits fast optimization of volume overlap and shape similarity calculation between a query and a set of database molecules. EON complements this process by calculating the electrostatic similarity between the query and pre-aligned database molecules, typically from ROCS. Several procedures are included in this latest version to overcome sensitivity to subtle conformational changes. Dr. Robert Tolbert, Vice President of Development at OpenEye, explained: "The new version of ROCS includes a flag that allows the generation of a multi-conformer set of ROCS aligned output specifically designed for input into EON. In addition, EON now uses technology from our conformer generator OMEGA to search reasonable alternate terminal torsions for better electrostatic matches, while retaining the overall shape similarity with the query." In addition, the handling of partial and formal charges was modified to improve EON's Electrostatic Tanimoto calculation. Dr. Tolbert continued: "Large, local atomic charges, such as in molecules with formal charge, can dominate electrostatic similarity. We discovered adding an ionic component to the Poisson-Boltzmann calculation not only handles this situation but is a more reasonable mimic of a protein active site. Also, EON has now the ability to adjust both the query and the database molecules to a neutral pH model." "Part of understanding EON results is visualization of the electrostatic grids used in the calculation. These can now be attached to each molecule, written out and visualized using the 'EON View' mode in our latest release of VIDA VIDA Voluntad Independiente de Anzoátegui (Venezuela political party) VIDA Voice Interoperability, Data and Access VIDA Volumetric Imaging Display and Analysis . We expect users of EON to experience very significant improvements not only in the robustness of the Electrostatic Tanimoto calculations, but also in their ability to understand the results via visualization. This makes EON a powerful and complementary application to ROCS," concluded Dr. Tolbert. About OpenEye OpenEye Scientific Software Inc. is a privately held company privately held company A firm whose shares are held within a relatively small circle of owners and are not traded publicly. headquartered in Santa Fe, New Mexico Santa Fe, more properly Santa Fé, (pronounced [ˈsænə feɪ] by natives, [ˌsænə ˈfeɪ] , with offices in Boston, Massachusetts and Strasbourg, France. It was founded in 1997 to develop large-scale modeling applications and toolkits. Primarily aimed towards drug discovery and design, areas of application include chemical informatics, structure generation, docking, shape comparison, charge & electrostatics electrostatics, study of phenomena associated with charged bodies at rest (see charge; electricity). A charged body has an excess of positive or negative charges, a condition usually brought about by the transfer of electrons to or from the body. and visualization. The software is designed for scientific rigor rigor /rig·or/ (rig´er) [L.] chill; rigidity. rigor mor´tis the stiffening of a dead body accompanying depletion of adenosine triphosphate in the muscle fibers. , 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, supports 64-bit processing, and runs on Linux, Windows and Mac OS X, as well as HP, IBM (International Business Machines Corporation, Armonk, NY, www.ibm.com) The world's largest computer company. IBM's product lines include the S/390 mainframes (zSeries), AS/400 midrange business systems (iSeries), RS/6000 workstations and servers (pSeries), Intel-based servers (xSeries) , SGI (SGI, Sunnyvale, CA, www.sgi.com) A manufacturer of workstations and servers, founded in 1982 by Jim Clark. The company was founded as Silicon Graphics, Inc., but changed to its acronym in 1999. and SUN flavors of UNIX UNIX Operating system for digital computers, developed by Ken Thompson of Bell Laboratories in 1969. It was initially designed for a single user (the name was a pun on the earlier operating system Multics). . For further information on the company and its products, see www.eyesopen.com. |
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