When using SYNTHIA^® Retrosynthesis Software, you may often encounter a scenario where the platform recommends a palladium-catalyzed cross-coupling—such as a Buchwald-Hartwig amination or Suzuki-Miyaura coupling—as the optimal step in your synthetic route. But what if you’re unsure which catalyst or ligand is best for your specific substrate combination? This is where Catalexis comes in: a data-driven catalyst screening solution designed to take the guesswork out of catalyst optimization and streamline your path from retrosynthetic plan to successful reaction.

What is Catalexis?

Catalexis is a hybrid solution that combines a curated physical kit of 23 phosphine ligands and a palladium source with a powerful digital portal. The kit enables you to run a comprehensive, yet manageable, set of screening reactions. After running your reactions, you upload your experimental results to the Catalexis portal, where an advanced algorithm analyzes your data and recommends the best ligands for your specific transformation. This approach dramatically reduces the number of experiments needed compared to traditional trial-and-error screening, saving you time, material, and effort.

How Does Catalexis Work?

1. Screen: Using the Catalexis kit, you conduct 23 parallel reactions—one for each ligand—under identical conditions, varying only the phosphine ligand. The kit provides enough material for about five reactions per ligand, and is compatible with both manual and automated (HTE) workflows.

2. Analyze: Record the yield or conversion for each ligand (from isolated product, HPLC, or GC). Enter these 23 integer values (0–100) into the secure Catalexis portal. No confidential substrate information is required—just the results.

3. Optimize: The portal’s AI algorithm compares your results to a database of over 400 monodentate phosphine ligands, instantly recommending the top candidates for your reaction. Each suggestion includes a direct link to the product page for easy ordering. You can export the recommendations as a CSV file for your records.

4. Validate & Scale Up: Test the top-ranked ligands in follow-up reactions. Extensive internal validation shows that testing just four of the recommended ligands typically yields robust, scalable results.

 

Why Use Catalexis with SYNTHIA^®?

SYNTHIA^® excels at route design, rapidly identifying efficient synthetic pathways and highlighting key disconnections. However, the success of a cross-coupling step often hinges on the choice of catalyst and ligand—a decision that can be substrate-dependent and time-consuming to optimize. Catalexis bridges this gap, providing a systematic, data-driven way to select the best catalyst for your specific reaction, even when literature precedent is lacking or ambiguous.

By integrating SYNTHIA^® for retrosynthetic planning and Catalexis for catalyst optimization, chemists can move from digital design to experimental success with greater confidence and efficiency. This workflow minimizes trial-and-error, reduces resource consumption, and accelerates the journey from idea to molecule.