OpenEye was founded on the belief that shape and electrostatics are the primary drivers in protein-ligand binding and as such, provides an effective and well-validated suite of tools to rapidly identify the highest probability candidates based on these principles.
Searching large numbers of molecules to find the small fraction with biological activity is a challenging problem. Want to search millions of molecules in fractions of a minute using 3D similarity?
Generation of new ideas for structural modification of a lead molecule can be straightforward; prioritizing those ideas is difficult. Want to find new directions for your discovery project?
OpenEye offers an extensive set of cutting-edge cheminformatics toolkits across a wide range of platforms and languages. Want to integrate your disparate chemical information and turn it into focused knowledge?
CUSTOM CODEOpenEye offers a custom coding service to help customers develop and deploy solutions specific to their problems and their workflows. Want to see if our custom coding service could help your endeavor?
OpenEye offers an extensive set of cutting-edge cheminformatics toolkits across a wide range of platforms and languages. Want to integrate your disparate chemical information and turn it into focused knowledge?
OpenEye offers 3 types of databases: pre-computed OMEGA libraries (eMolecules & Namiki), the Iridium Database and pKa Data. Want to see how these data can enhance your results?
Jupyter Notebooks provide a useful context for examples using OpenEye Toolkits. Want to see how to use the toolkits, find examples of integrating OpenEye with other scientific packages, or download sample solutions of common problems in computational chemistry?
A properly prepared database is the first step towards a successful virtual screening campaign. Want to find out how to remove undesirable compounds, handle tautomers and charges, and generate conformers once for rapid downstream applications?