Mikulak-Klucznik B, Gołębiowska P, Bayly AA, Popik O, Klucznik T, Szymkuć S, Gajewska EP, Dittwald P, Staszewska-Krajewska O, Beker W, Badowski T, Scheidt KA, Molga K, Mlynarski J, Mrksich M, Grzybowski BA.

Nature. 2020 Dec;588(7836):83-88. doi:10.1038/s41586-020-2855-y

Computational planning of the synthesis of complex natural products.

Searches for the shortest path in a graph of compounds. “computational synthesis planning”. “the program has been taught [100,000] mechanism-based reaction rules” “inclusion of [...] heuristics that prescribe how to strategize over multiple steps, taking into account how certain reaction choices imply succession (or elimination) of other transformations.” “allowing [...] to overcome local maxima” In a “Turing test“, evaluators could not distinguish plannings made by human and those made by the program. “When needed, organic chemists performing the syntheses were allowed to adjust reaction conditions [...] for the sake of optimization.”