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OpenEye Lead Optimization Solutions

Designed by scientists, for scientists. OpenEye’s fast, robust, and accurate lead optimization tools empower your people looking to design potent and selective molecules. Accessible on the cloud or on your local machines, we give you ultimate flexibility.

OpenEye Lead Optimization HSP90 Inhibitor
Example of optimizing the binding affinity for an inhibitor of heat shock protein 90, HSP90 (PDB: 1YET)

Trusted Science.

Binding Free Energy (Affinity) Calculation

Predict relative binding free energy at extreme speed and at an unlimited scale (Non-Equilibrium Switching).

Scaffold Hopping

Discover new molecular classes at speed with accurate shape and electrostatic comparison, whether you’re working with whole molecules (EON) or fragments (BROOD).

Shape Alignment

Optimize your lead with rigorous and accurate molecular shape alignment in absence of protein structure. (ROCS®)

Affinity Optimization

Assess water energetics at specific points along with the protein binding site and explore potential molecular-scaffold manipulations to improve binding affinity. (GamePlan).

Pose Stability

Gain a deep understanding of pose stability by assessing both enthalpic and entropic contributions. (FreeForm).

Pose Prediction

Narrow down which leads are most worthy of your pursuit with fast and accurate pose prediction (POSIT). For flexible protein-targtes, use Induced-Fit Posing to handle side chains flexibility.

pKA Assessment

Get insight into how protonation states may impact your candidates’ physiochemical properties (pKA Prospector).

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