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OpenEye Generative Design for Chemical Libraries

Explore and enumerate vast chemical libraries based on known scaffolds, reactions, or reagents. Ultra large scale. With extreme speed.

OpenEye’s (OE) Generative Design features flexible approaches for generating virtual chemical libraries for lead optimization and other drug discovery uses.

Scientists have the flexibility of using automated scaffold modification or reaction-based approaches. With the reaction-based approach, OE Generative Design can suggest ‘synthesizable’ focused libraries that share the same core. More than 50 prepared reactions are available for you to choose. You also can add custom reactions and index their reagents.

Discover how OE Generative Design can deliver synthesizable and diverse compounds to help optimize your leads.

OE Generative Design Related Analogs from Scaffolds and Building Blocks
Libraries of structurally related analogs can be generated from scaffolds and building blocks using OE Generative Design's reaction-based enumeration capabilities


  • Super-Fast. Build libraries in parallel with unlimited compute power on AWS.
  • Streamline. Integrate your results with other structure and ligand-based methods.
  • Flexible. Prepared reactions ready for use. Or create custom reactions and index reagents.
  • Turnkey. Guided workflows and examples are provided.
  • Large Scale. Handle libraries from hundreds of thousands to millions of compounds with ease.
OE Generative Design Prepared Reactions Example
OE Generative Design contains a database with more than 50+ prepared reactions readily available for your use. You also may customize these transformations, and create and add new reactions.

Large scale enumeration of custom virtual libraries is a critical element for drug discovery programs searching for new leads, validating new methods, evaluating commercially available libraries, and many other uses.

Use OE Generative Design to find novel compounds with the highest synthetic feasibility.

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OpenEye’s Generative Design help you explore new chemistry ideas, find synthesizable analogs, optimize your leads faster, and save cost by speeding up your drug-design process.

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