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Quantum Chemistry
OpenEye provides you with diverse tools to understand molecules at the electronic level of detail. Experiments complemented with highly-accurate quantum calculations can provide valuable mechanistic insights. OpenEye’s Orion cloud-native platform enables you to easily use quantum methods with various molecular modeling and simulations techniques to solve your most challenging scientific problems, fast.
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Psi4 Quantum Chemistry
Optimized for usability and cloud-performance, OpenEye's implementation of Psi4 is for tailored for novice and experienced users. Included with Orion® Small Molecule Discovery Suite
Gaussian 16
The widely accepted industry standard quantum calculation is now easier to use, more automatable, and faster in the Orion Gaussian Module
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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
Conversations at CUP: Geoff Skillman & Charlotte Deane
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
Conversations at CUP: Geoff Skillman & Charlotte Deane
Resources
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News
ROCS X: AI-Enabled Molecular Search Unlocks Trillions
BOSTON, OpenEye miniCUP—Sept. 25, 2025—Cadence Molecular Sciences (OpenEye), a business unit of Cadence (Nasdaq: CDNS), announced today at miniCUP Boston, the launch of ROCS X, an AI-enabled virtual screening solution that allows scientists to conduct 3D searches of trillions of drug-like molecules.
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Webinar
Webinar: OpenEye's Free energy prediction for drug discovery: Ideas at breakfast, discoveries by lunch
Webinar: OpenEye's Free energy prediction for drug discovery: Ideas at breakfast, discoveries by lunch We are continuing our 2025 miniWEBINAR series with our November session led by Chris Neale, Ph.D., who leads the molecular binding affinity solution group at OpenEye, Cadence Molecular Sciences. His expertise and interests include method development for structure-based drug design, cellular signal transduction, and uncertainty quantification. Chris is also an editorial board member at the Biophysical Journal.
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