OpenEye Scientific Software

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OpenEye Scientific Software
Privately held, employee owned, C Corporation
Industry Computer software
Research and development
Founded 1997
Headquarters Santa Fe, New Mexico, USA
Number of employees
Slogan Philosophy: The most powerful force known to man.

OpenEye Scientific Software is an American software company which develops large-scale molecular modelling applications and toolkits.


Primarily geared towards drug discovery and design, areas of application include structure generation, docking, shape comparison, charge/electrostatics, cheminformatics and visualization. The software is designed for scientific rigor, as well as speed, scalability and 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#.

Application software[edit]

  • 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 - A suite of molecular docking tools including FRED (fast docking), HYBRID (ligand guided docking) and POSIT (ligand guided pose prediction).
  • OMEGA - Systematic high-throughput conformer generation, including 1D or 2D to 3D structure generation.
  • pKa Prospector - A database of high quality pKa measurements.
  • QUACPAC - Quality charge states and charges for small molecules and proteins.
  • ROCS - Chemical similarity analysis via rapid 3D molecular shape searches.
  • SZMAP - Identify water sites in the binding site.
  • SZYBKI - Fast structure 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.
  • VIVANT - Live molecular visualization inside of PowerPoint and web browsers.


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.

See also[edit]

Other institutions developing software for computational chemistry


External links[edit]