数据库
可执行文件
化学数据库
计算机科学
数字化
偶联反应
模块化设计
化学
组合化学
化学反应
程序设计语言
有机化学
催化作用
计算机视觉
作者
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
出处
期刊:Science
[American Association for the Advancement of Science]
日期:2022-07-07
卷期号:377 (6602): 172-180
被引量:56
标识
DOI:10.1126/science.abo0058
摘要
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 of 100 molecules representative of the range of reactions found in contemporary organic synthesis. These reactions include transition metal–catalyzed coupling reactions, heterocycle formations, functional group interconversions, and multicomponent reactions. The chemical reaction codes or χDLs for the reactions have been stored in a database for version control, validation, collaboration, and data mining. Of these syntheses, more than 50 entries from the database have been downloaded and robotically run in seven modular chemputers with yields and purities comparable to those achieved by an expert chemist. We also demonstrate the automatic purification of a range of compounds using a chromatography module seamlessly coupled to the platform and programmed with the same language.
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