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Future Focused

Improving lives through computational molecular design

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Speed
Scale
Science

Use physics-based design to advance

  • Biomolecular target exploration
  • Hit identification, hit-to-lead, and lead optimization
  • Free energy predictions
  • Pharmaceutical formulations
Explore Our Solutions
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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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> 12B

3D conformer-expanded compounds from commercial vendors

> 2.2M

searchable protein binding sites

> 100K

docking- and MD-ready protein structures
miniCUP Basel 2025
miniWebinar: Opening up the druggable universe one cryptic pocket at a time
miniCUP Cambridge 2025
Expanding Orion’s Capabilities with AI
miniWebinar: Faster, Larger, Smarter: Filling the Funnel for Ultra-Large Scale Virtual Screening
Resources

Glimpse the Future through News, Events, Webinars and more

Event

miniCUP Basel 2025

miniCUP Basel 2025 will be held on May 8th, 2025 Registration is now open! miniCUP Basel is a one-day, in-person gathering featuring scientific innovation and updates to the Orion® molecular design platform and our applications and toolkits. Please enjoy robust discussion, networking, and the opportunity to try out Orion at a reception following the event.
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Webinar

miniWebinar: Opening up the druggable universe one cryptic pocket at a time

In our first miniWEBINAR of 2025 we were talking about a computational workflow to validate difficult-to-drug protein targets in "Opening up the druggable universe one cryptic pocket at a time" session presented by David LeBard, Head of Enhanced Sampling at OpenEye, Cadence Molecular Sciences,
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Event

miniCUP Cambridge 2025

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News

Expanding Orion’s Capabilities with AI

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Webinar

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

Read now
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