(1106-C) Design and Creation of On-Demand Reaction Screening Kits via Unchained Labs Junior

Abstract: Medicinal and organic chemists commonly synthesize molecules that have never been made before. However, finding optimal or even working reaction conditions to make these compounds is often a time and resource consuming task involving manually setting up and monitoring a handful of conditions. Automated, high throughput reaction screening accelerates the process of preparing and standardizing a higher volume of reaction conditions. The ASPIRE team has developed a reaction screening platform with the goal of providing chemists with rapid solutions to their synthetic challenges. Furthermore, we are using this platform to design and prepare reaction screening kits for common medicinal chemical reactions to be used by chemists on-demand.

We have designed and created an on-demand reaction screening kit for Suzuki cross-coupling reactions. Suzuki reactions were selected because they are the most requested reaction type to screen from chemists due to the wide array of catalysts, bases, and solvents that can be used. Setting up a Suzuki reaction can be time consuming manually, making it difficult to potentially determine workable conditions in a reasonable time frame. The on-demand Suzuki kits are prepared on an Unchained Labs Junior dispensing five different bases and 12 ChemBead-supported catalysts for 60 unique combinations. This lets chemists quickly probe a large degree of chemical space in one screen. Chemistry users can either manually or through automation add their aryl-halide and boronic acid/ester starting materials to a prepared screening kit at their convenience. The on-demand reaction screening kits can be stored for months after preparation with reproducible and consistent results. This is a significant resource that we can now provide for chemists that they can use when needed. We are continuing this work by creating new reaction screening kits for other reaction types.