Efficient Syntheses of Diverse, Medicinally Relevant Targets Planned by Computer and Executed in the Laboratory
Tomasz Klucznik, Barbara Mikulak-Klucznik, Michael P. McCormack, Heather M. Lima, Sara Szymkuć, Manishabrata Bhowmick, Karol Molga, Yubai Zhou, Lindsey Rickershauser, Ewa Gajewska, Alexei Toutchkine, Piotr Dittwald, Michał Piotr Startek, Gregory J. Kirkovits, Rafał Roszak, Ariel Adamski, Bianka Sieredzińska, Milan Mrksich, Sarah L. J. Trice, Bartosz A. Grzybowski · Chem · 2018
The Chematica program was used to autonomously design synthetic pathways to eight structurally diverse targets, including seven commercially valuable bioactive substances and one natural product. All of these computer-planned routes were successfully executed in the laboratory and offer significant yield improvements and cost savings over previous approaches, provide alternatives to patented routes, or produce targets that were not synthesized previously.