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OpenEye Scientific Software develops large-scale modeling applications and toolkits. Primarily geared towards drug discovery and design, areas of application include structure generation, docking, shape comparison, electrostatics, chemical informatics and visualization. The software is designed for scientific rigor, as well as speed, scalability and platform independence.
Application Software
- AFITT - Precision ligand fitting to density
- BROOD - Local lead hopping with shape and electrostatics
- EON - Electrostatic field comparison for molecular similarity
- FILTER - Large scale database preparation
- FRED - Fast rigid exhaustive docking
- OMEGA - The standard for conformer generation
- QUACPAC - Protein-ligand charge characterization
- ROCS - Shape and chemical similarity in 3D
- SMACK - Molecular databases query converter and optimizer (SMARTS and MDL)
- SZYBKI - Structure optimization against MMFF94
- VIDA & VIVANT - Collaborative visualization and data analysis
Toolkits - Programming libraries providing other applications with object-oriented accessibility to a given set of capabilities
- Szybki TK - Generalized function optimization, e.g. molecular structure optimization
- Lexichem TK - Structure-name interconversion
- OEChem TK - Cheminformatics for molecular modelers
- Ogham TK - 2D depiction toolkit
- Shape TK - Molecular shape comparisons based on 3D overlays
- Zap TK - An efficient Poisson-Boltzmann electrostatics solver
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