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Can computers outsmart human experts?

Is it possible to "teach" computers to plan multistep organic syntheses? A group of scientists from the PAS Institute of Organic Chemistry, Northwestern University and Ulsan University in South Korea, led by Prof. Bartosz Grzybowski, has proven that automated synthetic planning at an expert level is feasible. Their groundbreaking program has been recently described in Nature.

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The greatest chemists of the 20th century, including Nobel laureate Elias James Corey, Ivar Karl Ugi or Carl Djerassi, have been unsuccessfully dealing with the problem of planning multiple syntheses since the 1960s. They tried to develop program that would enable to design complex chemical syntheses without human intervention. This has only been achieved thanks to team work. Three groups of scientists led by Prof. Bartosz Grzybowski, Prof. Jacek Młynarski from the PAS Institute of Organic Chemistry and Prof. Milan Mrksich from the University of Northwestern combined their forces and created “Chematica” software. It took them over 20 years to develop this powerful AI tool.

Chematica software

There are many software platforms capable of completely autonomous planning, but all of them "think" only one step at a time. Hence, they have only been used for simple syntheses that could be designed by chemists within minutes without computer’s help. New software not only allows for far-sighted, complex synthesis-planning, but also fulfills its tasks flawlessly.

In a Turing-like test, which determines whether a computer is capable of thinking like a human being, the program "Chematica" obtained excellent results. Synthesis experts has indicated that the routes designed by a computer were largely indistinguishable from those developed by experienced chemists.

How it works

In their article in Nature, the scientists not only describe new algorithmic solutions, but also indicate that computer-designed syntheses of such compounds as dauricine, tacamonidine and lammelodysidine were successfully validated in the laboratory.

The article "Computational planning of the synthesis of complex natural products", due to its outstanding scientific importance, has been submitted for fast-track publication in Nature journal.