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Future Focused

Improving lives through computational molecular design

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Use physics-based design to advance

  • Biomolecular target exploration
  • Hit identification, hit-to-lead, and lead optimization
  • Free energy predictions
  • Pharmaceutical formulations
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Speed

Break the speed barrier searching billions of available molecules

  • Ligand- and structure-based virtual screening
  • Molecular dynamics (MD) simulations
  • Affinity predictions
  • Quantum chemistry calculations
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2D similarity search on billions of ligands in

Seconds

3D similarity search on billions of ligands in

Minutes

Dock billions of ligands in

Hours

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Scale

Accelerate science to the speed of now

  • Screen ultra-large scale compound databases
  • Perform long timescale MD simulations on large systems
  • Improve impact using rigorous theory & efficient algorithms
  • Design & screen antibody libraries using NGS
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> 24B

3D conformer-expanded compounds from commercial vendors

> 2.2M

searchable protein binding sites

> 100K

docking- and MD-ready protein structures
ROCS X: AI-Enabled Molecular Search Unlocks Trillions
miniWebinar: Faster, Larger, Smarter: Filling the Funnel for Ultra-Large Scale Virtual Screening
miniCUP Osaka 2025
miniWebinar | Drugging the undruggable: A highly accurate method for detecting and ranking cryptic pockets
Conversations at CUP: Geoff Skillman & Charlotte Deane
Resources

Glimpse the Future through News, Events, Webinars and more

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

miniWebinar: Faster, Larger, Smarter: Filling the Funnel for Ultra-Large Scale Virtual Screening

Our March miniWebinar session was presented by Matt Geballe, who leads the Cheminformatics & Data Science group at OpenEye, Cadence Molecular Sciences. Matt shared about Faster, Larger, Smarter: Filling the Funnel for Ultra-Large Scale Virtual Screening.
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Event

miniCUP Osaka 2025

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Webinar

miniWebinar | Drugging the undruggable: A highly accurate method for detecting and ranking cryptic pockets

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News

Conversations at CUP: Geoff Skillman & Charlotte Deane

Read now
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