OpenEye Scientific Software
Parent Cadence Design Systems | | |
Website | www |
---|
OpenEye Scientific Software is an American software company founded by
toolkits. Following OpenEye's acquisition by Cadence Design Systems for $500 million in September 2022, the company was rebranded to OpenEye Cadence Molecular Sciences and operates as a business unit under Cadence.[2][1]
Scope
Primarily geared towards
platform independence
.
OpenEye makes much of its technology available as
toolkits suitable for custom development. The toolkits are available in multiple languages: C++, Python, Java and C#.[citation needed
]
Application software
- AFITT - Crystallographicrefinement and analysis.
- BROOD - Bioisostere identification using shape, chemistry and electrostatic similarity.
- EON - Chemical similarity analysis via comparison of electrostatics overlay.
- FastROCS - Real-time 3D molecular shape searches, using GPU technology.
- FILTER - Molecular screening and selection based on physical property or functional group.
- OEDocking - Molecular docking tools including FRED (fast docking), HYBRID (ligand guided docking) and POSIT (ligand guided pose prediction).
- OMEGA - Fast, accurate conformer generation, for linear and macrocyclic molecules.
- pKa Prospector - A database of high quality pKa measurements.
- QUACPAC - Tautomers, protonation states and charges for small proteins.
- ROCS - Chemical similarity analysis via rapid 3D molecular shape searches.
- SZMAP - Identify water sites in a protein binding site for improving ligand potency.
- SZYBKI - Fast forcefield optimization of protein active site.
- VIDA - Graphical user interface that visualizes, analyzes and manages corporate collections of molecular structuresand information.
Toolkits
Programming libraries providing other applications with object-oriented accessibility to a given set of capabilities.
- OEChem TK - Cheminformatics and 3D molecular data handling.
- OEDepict TK - Elegant 2D structure rendering of compounds.
- OEDocking TK - Docking and scoring.
- Grapheme TK - Advanced structure rendering of compounds.
- GraphSim TK - 2D molecular fingerprints and similarity calculations.
- Lexichem TK - State-of-the-art compound name and structure interconversion with support for multiple languages.
- MolProp TK - 2D molecular property calculation and filtering.
- QuacPac TK - Tautomer generation.
- Omega TK - Conformer generation.
- Shape TK - Molecular shape comparisons based on 3D overlays.
- Spicoli TK - Rapid molecular surface generation and manipulation.
- Szmap TK - Water interactions in the binding site.
- Szykbi TK - Generalized function optimization, e.g. molecular structure optimization.
- Zap TK - An efficient Poisson-Boltzmann electrostaticssolver.
See also
References
- ^ a b c d e Vitu, Teya (August 23, 2022). "Silicon Valley firm seeks to acquire Santa Fe's OpenEye Scientific". The Santa Fe New Mexican.
- ^ Keller, Chris (September 1, 2022). "Santa Fe-based company acquired in deal valued at about $500M". American City Business Journals.
- "Downloads and Upgrades: AFITT 2.3, GenBank 197.0, and the Protein Databank". BioInform. Genomeweb LLC. August 16, 2013. Retrieved August 28, 2013.
- "Company Overview of OpenEye Scientific Software, Inc". Bloomberg Businessweek. Bloomberg L.P. Archived from the original on March 5, 2009. Retrieved August 28, 2013.
- Yang, Jeremy J. (Fall 2011). "Cheminformatics Software Development: Case Studies" (PDF). Indiana University School of Informatics and Computing. Retrieved August 28, 2013.