OpenEye Scientific Software

OpenEye Scientific Software develops large-scale molecular modeling applications and toolkits.

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Scope

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.

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.
• FILTER - Molecular screening and selection based on physical property or functional group.
• FRED - Extremely fast, systematic docking search for ligand binding within a protein active site.
• OMEGA - Systematic high-throughput conformer generation, including 1D or 2D to 3D structure generation.
• QUACPAC - Quality charge states and charges for small molecules and proteins.
• ROCS - Chemical similarity analysis via rapid 3D molecular shape searches.
• SMACK - Molecular databases query converter and optimizer. (SMARTS and MDL)
• 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.
• WABE - Electrostatics optimization of a lead compound.

Toolkits

Programming libraries providing other applications with object-oriented accessibility to a given set of capabilities.

• Case - Generalized function optimization, e.g. molecular structure optimization.
• Lexichem - State-of-the-art compound name and structure interconversion.
• OEChem - Cheminformatics and 3D molecular data handling.

SCUT Monkeys - All the apps that are included with OEChem.

• Ogham - Elegant 2D structure rendering of compounds.
• Shape - Molecular shape comparisons based on 3D overlays.
• Zap - An efficient Poisson-Boltzmann electrostatics solver.

See also

• Anthony Nicholls