LEAD OPTIMIZATION

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

Features

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.

: Yes. OE Generative Chemistry builds analogs based on your input scaffold/s. A database of user-provided building blocks can serve as reagents for a multitude of different common chemical transformations. This allows you to build a library of compounds that have a high likelihood of being synthetically accessible.
: You do not need to preprocess these building blocks as synthons, or manually sort compounds by substructure or by transformation. This is streamlined in the OE Generative Chemistry process. You can simply take a corporate collection or vendor catalog of building blocks and quickly index them as suitable or not suitable for each of the 50+ pre-defined reactions that OE Generative Chemistry provides out of the box.
: OE Generative Chemistry method is highly flexible. All of the logic used for indexing reagents and for carrying out the predefined transformations is customizable and encoded in the common cheminformatics language of SMARTS and SMIRKS. You also can create your own custom transformations and reagent classes, as well as have access to OpenEye’s world-class support team to help guide you in this process.

Learn More

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.

References

Analysis of Past and Present Synthetic Methodologies on Medicinal Chemistry: Where Have All the New Reactions Gone? Journal of Medicinal Chemistry 2016 59 (10), 4443-4458