Automation and High-Throughput Technologies
Automating Chemistry in the age of AI
Exploration in organic chemistry is still inherently a manual process both in conducting reactions in the lab and reporting results in the written literature. Both are subject to the skill of the practitioner and the next chemist who attempts to reproduce their reported results. In an effort to improve the transferability and reproducibility of chemistry we have developed an automation platform named SynFini that automates the design, reaction screening and optimization (RSO), and production of target molecules. SynFini includes three core components. A computational tool, SynRoute, develops synthetic strategies for molecules of interest. Routes to target molecules are built by combining knowledge of known chemistry from reaction databases and new reactions predicted by machine learning. A high throughput RSO platform, SynJet, (max. throughput reaction / s) enabled by inkjet printing experimentally validates these strategies. Automated analysis of the RSO outputs in the predicted route allows the for the preparation of a digital synthesis protocol that drives a bench top multistep synthesizer, AutoSyn. AutoSyn is capable of performing solution based synthesis routes at the milligram to gram scale. To assist medicinal chemists in drug discovery programs, artificial intelligence (AI) can be included to aid in the design, selection, and prioritization of compounds with desired properties, such as biological activity and ADMET properties, and can be interfaced with SynFini automated synthesis and testing for rapid turnaround. Examples of how each tool works independently and then how they fit together into a seamless automated solution for design, synthesis and testing of a variety of molecules are presented. How such automated processes are digitally captured and electronically transferrable for ultimate reproducibility are discussed.