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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.
Trusted Science.
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
Delivered the Way You Need.
ROCS X: AI-Enabled Molecular Search Unlocks Trillions
Science Brief: Free Energy Calculations using Non-Equilibrium Switching
miniWebinar: Faster, Larger, Smarter: Filling the Funnel for Ultra-Large Scale Virtual Screening
miniWebinar | Drugging the undruggable: A highly accurate method for detecting and ranking cryptic pockets
Conversations at CUP: Geoff Skillman & Charlotte Deane
Science Brief: Free Energy Calculations using Non-Equilibrium Switching
miniWebinar: Faster, Larger, Smarter: Filling the Funnel for Ultra-Large Scale Virtual Screening
miniWebinar | Drugging the undruggable: A highly accurate method for detecting and ranking cryptic pockets
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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Science Brief: Free Energy Calculations using Non-Equilibrium Switching
Structure-Based Lead Optimization with Non-Equilibrium Switching (NES) Chris Neale1, Gaetano Calabró1, and Christopher Bayly1 1OpenEye, Cadence Molecular Sciences, 9 Bisbee Court Suite D, Santa Fe, NM 87508 Summary: OpenEye NES predicts, within hours, ligand affinities with useful rank-order relations For DMTA cycles, selection enrichment is more important than correlation or rank ordering NES achieves 2- to 4-fold enrichments across a broad spectrum of protein targets and ligand chemistries
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Webinar
miniWebinar: Faster, Larger, Smarter: Filling the Funnel for Ultra-Large Scale Virtual Screening
Read now
Webinar
miniWebinar | Drugging the undruggable: A highly accurate method for detecting and ranking cryptic pockets
Read now
News
Conversations at CUP: Geoff Skillman & Charlotte Deane
Read now