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Four-color map of drug discovery |
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.
Products
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 - molecular visualization and data analysis on very large datasets
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 - state-of-the-art compound name and structure interconversion
OEChem TK - cheminformatics and 3D molecular data handling
SCUT Monkeys TK - all the useful apps that are included with OEChem
Ogham TK - elegant 2D structure rendering of compounds
Shape TK - molecular shape comparisons based on 3D overlays
Zap TK - an efficient Poisson-Boltzmann electrostatics solver
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