Rewiring Chemistry: Algorithmic Discovery and Experimental Validation of One‐Pot Reactions in the Network of Organic Chemistry
Chris M. Gothard, Siowling Soh, Nosheen A. Gothard, Bartłomiej Kowalczyk, Yanhu Wei, Bilge Baytekin, Bartosz A. Grzybowski · Angewandte Chemie International Edition · 2012
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.