Rewiring Chemistry: Algorithmic Discovery and Experimental Validation of One-Pot Reactions in the Network of Organic Chemistry


  • This work was supported by the Non-equilibrium Energy Research Center (NERC)—an Energy Frontier Research Center funded by the U.S. Department of Energy under Award Number DE-SC0000989. B.A.G. would like to thank his former students Dr. C. Campbell (3M), Prof. M. Fialkowski (Polish Academy of Sciences), Prof. R. Klajn (Weizmann Institute), and Dr. S. Smoukov (Cambridge University) for their help in the early development of NOC.


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Computational algorithms are used to identify sequences of reactions that can be performed in one pot. These predictions are based on over 86 000 chemical criteria by which the putative sequences are evaluated. The “raw” algorithmic output is then validated experimentally by performing multiple two-, three-, and even four-step sequences. These sequences “rewire” synthetic pathways around popular and/or important small molecules.