
Trusted Science. Delivered the Way You Need.
Ligand-Based Design
Identify and refine promising candidates with powerful ligand-based shape and electrostatic methods that researchers have trusted for more than 20 years. OpenEye delivers easy-to-use tools with remarkable speed.

Trusted Science.
2D Ligand-Based Methods
- Property Calculation and Filter (FILTER)
- Estimate pKa Value and Protonation (pKa Prospector)
- Tautomer / Protomer Enumeration & Charge Assignment (QUAPAC)
3D Ligand-Based Methods
- Rapid and Accurate Conformer Generation (OMEGA)
- Shape and Chemical Features Similarity Search (ROCS®, FastROCS™, FastROCS Plus)
- Fragment Replacement for Molecular Design (BROOD)
- Electrostatic Similarity for Lead-hopping (EON)
- 3D Quantitative Structure–Activity Relationship (3D-QSAR)


Delivered the Way You Need.
miniWebinar: Opening up the druggable universe one cryptic pocket at a time
Over 800x Speed-Up on Orion to Enable Rapid and Reliable Drug Design
Expanding Orion’s Capabilities with AI
miniWebinar | Shape and color: A unifying principle for modeling molecules
miniWebinar: Faster, Larger, Smarter: Filling the Funnel for Ultra-Large Scale Virtual Screening
Over 800x Speed-Up on Orion to Enable Rapid and Reliable Drug Design
Expanding Orion’s Capabilities with AI
miniWebinar | Shape and color: A unifying principle for modeling molecules
miniWebinar: Faster, Larger, Smarter: Filling the Funnel for Ultra-Large Scale Virtual Screening
Resources
Glimpse the Future through News, Events, Webinars and more
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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News
Over 800x Speed-Up on Orion to Enable Rapid and Reliable Drug Design
Treeline Accelerates Discovery of Novel Therapeutics with Cadence’s Orion® on Millennium™ M2000 Supercomputer Over 800x speed-up on dedicated platform enables rapid, reliable drug design Cadence Molecular Sciences (OpenEye)—a business unit of Cadence (Nasdaq: CDNS)–is excited to announce the Orion® Molecular Design Platform is now available on the Cadence® Millennium™ M2000 Supercomputer in Cadence OnCloud, a state-of-the-art solution offering a tightly co-optimized software and hardware stack, that ensures drug discovery jobs run reliably and at scale.
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