OpenEye Scientific Software
The topic of this article may not meet Wikipedia's notability guidelines for companies and organizations. (August 2013)
|Type||Privately held, employee owned, C Corporation|
Research and development
Number of employees
Primarily geared towards drug discovery and design, areas of application include conformation generation, docking, shape comparison, charge/electrostatics, cheminformatics and visualization. The software is designed for scientific rigor, as well as speed, scalability and platform independence.
- AFITT - Crystallographic refinement 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 molecules and 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 ligands in gas-phase, solution, or within a protein active site.
- VIDA - Graphical user interface that visualizes, analyzes and manages corporate collections of molecular structures and information.
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 electrostatics solver.
- "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. 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.