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  • Solutions
    • OpenEye Solutions
      • Science | Speed | Scale
      • Learn More
    • Product
      • Orion® Molecular Design Platform
        • Small Molecule Discovery Suite
        • Antibody Discovery Suite
        • Formulations Suite
        • Gaussian Module
        • Molecule Search
      • Applications
      • Cheminformatics & Modeling Toolkits
      • Visualization & Data Management
      • Curated Databases
      • Cadence OnCloud
    • Topic
      • Virtual Screening
      • Target Exploration
      • Hit Identification
      • Lead Optimization
      • Drug Formulation
      • Antibody Discovery
      • Medicinal Chemistry
    • Interest
      • Ligand-Based Design
      • Structure-Based Design
      • Properties Calculations
      • Antibody Engineering
      • Biomolecular Modeling
      • Protein & Data Preparation
      • Crystal Structure Prediction
      • Quantum Chemistry
      • Artificial Intelligence
    • Industry Sector
      • Biotech & Pharmaceuticals
      • Academic Institutions
      • Agrochemicals
      • Flavors & Fragrances
  • Services
    • OpenEye Services
      • Find out more about our services
    • Services
      • Drug Discovery Consulting
      • Crystal Structure Prediction for Drug Formulation
      • Custom Scientific Method Development
      • Partnerships and Engagements
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      • Find out more about our resources
    • Resources
      • Events
      • News
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      • Academic Licensing
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  • About
    • About OpenEye
      • Find out more about OpenEye
    • About
      • Why OpenEye
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  • Solutions
  • Product
  • Orion® Molecular Design Platform
  • Molecule Search

Orion Molecule Search

Find molecules you wouldn't otherwise find. Quickly diversify and de-risk your molecules with Orion® Molecule Search.

Simply sketch or paste your molecule to unlock the power of near-instant 2D and 3D search, effortlessly building and modifying queries. Explore interactive analyses, filter results, and visualize molecular structures like never before.

Our intuitive platform enables medicinal chemists, researchers, and educators in drug discovery to access powerful molecule search capabilities from anywhere, anytime via an intuitive web interface.

Accelerate your research with Orion - where innovation meets science, speed, and scalability!

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Orion Molecule Search offers 2D and 3D search of commercially available compounds from various vendors all in one place — no need to visit multiple sites or prepare databases.

Features

  • robustnes-sketch-copy-search-icon   Sketch, Copy, Search. Seamlessly sketch or cut and paste your molecules to immediately search in 2D or 3D.

  • user-chart-blue-icon   Enhanced Accuracy. OpenEye's leading shape and electrostatic similarity search (ROCS) helps find quality hits.

  • comprehensive-icon  Access Multiple Vendors. Search billions of commercially available molecules from vendors you trust.

  • painless-adoption-cloud-check-green-image-crop  No Installation Required. Search instantly from anywhere using your web browser and our automated workflows.

  • user-chart-blue-icon  Filter Results Easily.
    Use intuitive tools to refine and display your results based on your criteria.
  • chip-extreme-fast-icon  Lightning Speed.
    2D and 3D search results available in seconds leveraging vast cloud resources.

Molecule Search FastROCS Color Similarity Results(remove beta)
OpenEye's industry-leading 3D similarity search (FastROCS) helps you find quality hits.

Clear and Intuitive Results

Instantly visualize molecular relationships with intuitive color-coding, making it easy to spot similarities at a glance, and no complex analysis needed. Stay focused on insights, not interpretation.

Ready-for-Search Vendors' Library Collection

Search commercially available compounds from various vendors all in one place. You no longer need to access different vendors’ sites or manually process their data. With this single point of access to various databases, your 2D and 3D search is now faster and easier.

Molecule Search Vendors Image
Seamlessly search multiple vendors all in one place on Orion Molecule Search.
Schedule a Demo
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Seamlessly extend results from your Orion Molecule Search by using the Orion Small Molecule Discovery Suite for downstream modeling, including docking, binding free energy predictions, and molecular dynamics.

Access Innovative Modeling Tools from OpenEye

By coupling Orion’s Molecule Search with the Small Molecule Discovery Suite, you can collaborate with teammates to seamlessly transition your findings for further downstream modeling, including docking, binding free energy predictions, molecular dynamics, and more.

FAQs

Different vendors update their library at different frequencies, OpenEye updates vendor databases when they are made available. 

OpenEye's Orion platform is available as a Software-as-a-Service (SaaS) offers instant to access to popular vendor databases that have been prepared for instant customer use. For more information about uploading your in-house databases please contact sales@eyesopen.com.

Accessible from any web-browsers, you can readily access Orion Molecule Search.  To schedule a demo or to inquire further, please contact us at sales@eyesopen.com
Molecule Search Results Similarity Image
Orion Molecule Search user-friendly design allows you to navigate complex data with ease.
Schedule a Demo
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
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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News

Expanding Orion’s Capabilities with AI

Read now
Upcoming Webinar

miniWebinar | Shape and color: A unifying principle for modeling molecules

Read now
Webinar

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

Read now
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Get Started

Accelerate your Science with OpenEye

Let’s Connect
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  • Solutions
    • Orion® Molecular Design Platform
      • Small Molecule Discovery Suite
      • Antibody Discovery Suite
      • Formulations Suite
      • Gaussian Module
      • Molecule Search
    • Applications
    • Cheminformatics & Modeling Toolkits
    • Visualization & Data Management
    • Curated Databases
    • Cadence OnCloud
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    • Drug Discovery Consulting
    • Crystal Structure Prediction for Drug Formulation
    • Custom Scientific Method Development
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