期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 60, 期 50, 页码 26226-26232出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202111540
关键词
chemical reactions; chemoinformatics; organic synthesis
资金
- Allchemy, Inc.
- Institute for Basic Science Korea [IBS-R020-D1]
Organic chemistry has seen exponential growth in terms of molecules and specific reactions, but the discovery of new reaction classes/types is slower, indicating a growing reliance on known methods. The newly discovered chemistries are more complex, enabling rapid construction of complex structures in fewer steps.
In terms of molecules and specific reaction examples, organic chemistry features an impressive, exponential growth. However, new reaction classes/types that fuel this growth are being discovered at a much slower and only linear (or even sublinear) rate. The proportion of newly discovered reaction types to all reactions being performed keeps decreasing, suggesting that synthetic chemistry becomes more reliant on reusing the well-known methods. The newly discovered chemistries are more complex than decades ago and allow for the rapid construction of complex scaffolds in fewer numbers of steps. We study these and other trends in the function of time, reaction-type popularity and complexity based on the algorithm that extracts generalized reaction class templates. These analyses are useful in the context of computer-assisted synthesis, machine learning (to estimate the numbers of models with sufficient reaction statistics), and identifying erroneous entries in reaction databases.
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