Digitization and validation of a chemical synthesis literature database in the ChemPU

• DOI: 10.1126/science.abo0058
• Publication Date: 2022-07-07T17:55:32Z
• Authors: Simon Rohrbach; Mindaugas Šiaučiulis; Greig Chisholm; Petrisor-Alin Pirvan; Michael Saleeb; S. Hessam M. Mehr; Ekaterina Trushina; Artem I. Leonov; Graham Keenan; Aamir Khan; Alexander Hammer; Leroy Cronin
• Keywords: Executable; Chemical database; Digitization; Coupling reaction

Despite huge potential, automation of synthetic chemistry has only made incremental progress over the past few decades. We present an automatically executable chemical reaction database 100 molecules representative range reactions found in contemporary organic synthesis. These include transition metal–catalyzed coupling reactions, heterocycle formations, functional group interconversions, and multicomponent reactions. The codes or χDLs for have been stored a version control, validation, collaboration, data mining. Of these syntheses, more than 50 entries from downloaded robotically run seven modular chemputers with yields purities comparable to those achieved by expert chemist. also demonstrate automatic purification compounds using chromatography module seamlessly coupled platform programmed same language.