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OpenEye Generative Chemistry for Libraries Enumeration

Explore and enumerate vast chemical libraries based on known scaffolds, reactions, or reagents.

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

Scientists can leverage the power of OE Generative Chemistry to modify scaffolds automatically or utilize reaction-based approaches to generate synthesizable focused libraries that share the same core.

With access to over 50 prepared reactions, and the ability to add custom reactions and index reagents, the possibilities for designing novel compounds are endless.

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 Chemistry'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 Chemistry Prepared Reactions Example
OE Generative Chemistry 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 Chemistry to find novel compounds with the highest synthetic feasibility.

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

Contact us to schedule a demo.


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