OpenEye Scientific Software

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OpenEye Scientific Software
Cadence Design Systems
Websitewww.eyesopen.com

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 -
    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
    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 structures
    and 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 electrostatics
    solver.

See also

References

  1. ^ 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.
  2. ^ Keller, Chris (September 1, 2022). "Santa Fe-based company acquired in deal valued at about $500M". American City Business Journals.

External links