Organic Chemistry

Enacting a program's plans for synthesis

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Science  30 Mar 2018:
Vol. 359, Issue 6383, pp. 1481-1482
DOI: 10.1126/science.359.6383.1481-g

How does a chemist plan a synthesis? In principle, it is an exercise in breaking down the targeted product into smaller pieces that look feasible to stitch together. Computer programs that offer such advice on the basis of a set of reaction precedents have been around for decades, but they have seldom proven broadly useful. Klucznik et al. now report a validation test of their Chematica program, which charts a course to products by using reactivity rules coded by human experts. Eight compounds were targeted, and all of them were successfully prepared in accord with routes devised by the software, often with improved yields relative to prior routes.

Chem 4, 522 (2018).

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