HPCwire: OpenEye Adds Fingerprints to Its Cheminformatics Portfolio

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November 11, 2009

OpenEye Adds Fingerprints to Its Cheminformatics Portfolio

SANTA FE, NM, Nov. 10 -- OpenEye Scientific Software, Inc., the developer of innovative molecular modeling and cheminformatics solutions for drug discovery, announced today the release of two new toolkits as part of its v1.7.2 general toolkit release: GraphSim TK, for performing 2D molecular similarity measurements, and MolProp TK, derived from OpenEye's FILTER application, for the calculation of 2D molecular properties and the generation of custom filters.

"A number of our customers have asked us to add fingerprints to our toolkit portfolio," explained Dr. Bob Tolbert, vice president of development. "We initially focused on three fingerprint types but are actively evaluating additional types for future releases."

This release of GraphSim TK provides access to the following fingerprint types: MACCS key, LINGO, and a highly customizable implementation of path-based fingerprints. Users are allowed to set the fingerprint size as well as various atom/bond types, and can specify the length of the enumerated paths. Six common similarity indices (Cosine, Dice, Euclidean, Manhattan, Tanimoto, Tversky) are available, while user-defined similarity measures are also applicable.

"We are very excited about the release of these two new toolkits as they significantly expand our investment in cheminformatics and provide a powerful and convenient solution for OEChem TK users," added Dr. Joseph Corkery, vice president of business development at OpenEye Scientific Software, Inc.

OpenEye's existing toolkits also saw significant improvements with the new release, including the ability to parse stereochemistry in names with Lexichem TK, the ability to handle certain classes of divalent Selenium compounds with Szybki TK, and the ability to effectively handle protein alternate locations with OEChem TK.

About OpenEye

OpenEye Scientific Software Inc. is a privately held company headquartered in Santa Fe, NM, with offices in Boston, Mass., Strasbourg, France, and Nara, Japan. It was founded in 1997 to develop large-scale molecular modeling applications and toolkits. Primarily aimed towards drug discovery and design, areas of application include chemical informatics, structure generation, docking, shape comparison, electrostatics, crystallography 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, supports 64-bit processing, and runs on Linux, Windows and Mac OS X, as well as IBM and SUN flavors of UNIX. For further information on the company and its products, see www.eyesopen.com.

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Source: OpenEye Scientific Software Inc.

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