Design, Creation, and Implementation of On-Demand Reaction Screening Kits

Authors

• A Radujevic
• D David Calabrese
• JC Klein
• V Ujah
• A Godfrey
• T Masquelin

Abstract

Exploring cost-effective and reproducible methods to synthesize potential drug molecules is a formidable challenge, often involving extensive trial and error. The quest to venture into new chemical territories and create unprecedented molecules demands significant dedication of effort, resources, and time. One of the major hurdles is identifying optimal reaction conditions, a laborious process that traditionally requires manually testing a handful of parameters. To streamline this process, offers a solution by rapidly testing a larger variety of reaction conditions. The ASPIRE team has developed an automated high-throughput reaction screening protocol aimed at empowering chemists to swiftly address synthetic challenges. Central to our approach is the creation of on-demand reaction screening kits tailored for common medicinal chemistry reactions.
Specifically, we have engineered an on-demand screening kits for Buchwald-Hartwig and Suzuki cross-coupling reactions, a cornerstones of modern medicinal chemistry. This reaction presents immense complexity due to the diverse catalysts, bases, and solvents available for its execution. Users can seamlessly integrate their aryl-halide/boronic acid, amine and other starting materials into the prepared screening kits, either manually or through automation. Validation of these kits against ASPIRE benchmarks (on larger scale, as well) demonstrates their reliability in identifying optimal reaction conditions, thereby significantly enhancing the efficiency of medicinal chemistry workflows. This resource represents a pivotal advancement for the field, and our ongoing efforts include expanding this approach to create screening kits for other crucial reaction types.

Scientific Focus Area: Chemical Biology

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