They paired a retrosynthesis prediction algorithm with a robotically reconfigurable flow apparatus.
Human intervention was still required to supplement the predictor with practical considerations such as solvent choice and precise stoichiometry, although predictions should improve as accessible data accumulate for training.
Most of these processes take place in a vacuum or with process gases.
CVD growth of CNTs can occur in vacuum or at atmospheric pressure.
The synthesis of complex organic molecules requires several stages, from ideation to execution, that require time and effort investment from expert chemists.
Here, we report a step toward a paradigm of chemical synthesis that relieves chemists from routine tasks, combining artificial intelligence–driven synthesis planning and a robotically controlled experimental platform.These targets required a total of eight particular retrosynthetic routes and nine specific process configurations.The software and platform herein represent a milestone on the path toward fully autonomous chemical synthesis, where routes still require human input and process development.This development strategy augments a chemist’s ability to approach target-oriented flow synthesis while substantially reducing the necessary information gathering and manual effort. The software was designed to generalize known chemical reactions to new substrates by learning to apply retrosynthetic transformations, to identify suitable reaction conditions, and to evaluate whether reactions are likely to be successful when attempted experimentally.We developed an open source software suite for CASP trained on millions of reactions from the Reaxys database and the U. Suggested routes partially populate CRFs, which require additional details from chemist users to define residence times, stoichiometries, and concentrations that are compatible with continuous flow.On cooling, the phenylglycine separates as an oil which soon crystallises when rubbed. are required), and the clear solution is then evaporated to dryness on the water bath.The crystalline material is kept cool in ice for some time, collected at the pump, and washed with a little ice-cold water. Reference: Laboratory methods of organic chemistry, L.When that is completed, the system primes the lines and starts the synthesis.After a specified synthesis time, the system flushes the lines with a cleaning solvent, and the robotic arm disconnects reagent lines and removes process modules to their appropriate storage locations.This paradigm of flow chemistry development was demonstrated for a suite of 15 medicinally relevant small molecules.In order of increasing complexity, we investigated the synthesis of aspirin and secnidazole run back to back; lidocaine and diazepam run back to back to use a common feedstock; (S)-warfarin and safinamide to demonstrate the planning program’s stereochemical awareness; and two compound libraries: a family of five ACE inhibitors including quinapril and a family of four nonsteroidal anti-inflammatory drugs including celecoxib.