Databases

Databases

OpenEye provides a set of databases to assist users in a variety of tasks.

The Iridium Database

A very carefully validated set of highly reliable protein-ligand structures to aid in the testing and development of structure-based design software. For more information on the Iridium Database click here


Experimental pKa Database

Collected and curated from an exhaustive literature survey by Dr. Tony Slater, this collection of experimental pKa values aids in developing intuition about the influence of structure on pKa and in model building for pKa prediction. For more information on pKa Database click here


Pre-generated Conformational Databases

To help accelerate our user’s evaluations and early work with our lead discovery tools we provide a pre-filtered version of the eMolecules collection, conformationally expanded with OMEGA at different levels of sampling. These databases are designed to be used as input for FastROCS, ROCS and OEDocking. For more information on available databases, please contact us.

Learn More