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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.

Structure1

Trusted Science.

Rapid and Accurate Conformer Generation (OMEGA)
Ultra Large-Scale Virtual Screening (Gigadock™, Gigadock Warp)
Fragment Replacement for Dolecular Design (BROOD)
Docking and Posing (FRED/HYBRID/POSIT)
Ligand Optimization Based on Nearby Water Energetics (SZMAP/Gameplan)
Force Field Ligand Optimization With and Without Solvent Effects (SZYBKI/Freeform)
Relative Binding Free Energy Calculation (NES)

 

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