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Properties Calculations


Early elimination of inappropriate or undesirable compounds from a large set before beginning to use them in modeling studies can provide you better drug-like candidates for your therapeutic projects. OpenEye provides fast molecular properties calculation algorithms suitable for large database preparation for your high throughput screening needs, as well as robust quantum methods for when you need a more rigorous approach.

 

 

Pka prospector example.
ROCS X: AI-Enabled Molecular Search Unlocks Trillions
Webinar: OpenEye's Free energy prediction for drug discovery: Ideas at breakfast, discoveries by lunch
Science Brief: Binding Free Energy Redefined: Accurate, Fast, Affordable
Webinar: ML-Enabled integration of affinity prediction and lead discovery: 3D-QSAR
CUP XXV - Santa Fe March 10-12, 2026
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