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Structure-Based Design

Take your structure-centric discovery efforts to the next level with solutions that address the unique challenges of studying protein-ligand interactions. Whether you’re looking to dock and score candidates, compare protein binding sites, or estimate free-energy binding affinities, you can trust that OpenEye methods are validated, robust, and scalable.


Trusted Science.

Binding Free Energy Calculation (OE Affinity)


Ultra Large-Scale Virtual Screening (Gigadock™, Gigadock Warp)
Docking, Posing, Induced-Fit Posing (FRED, HYBRID, POSIT, IFP)
Rapid and Accurate Conformers Generation (OMEGA)
Fragment Replacement for Molecular Design (BROOD)
Ligand Optimization Based on Nearby Water Energetics (SZMAP/Gameplan)
Force Field Ligand Optimization With and Without Solvent Effects (SZYBKI/Freeform)

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