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. 2023 Mar 1;14(12):3235–3246. doi: 10.1039/d2sc06798f

The proportion of reactions belonging to ten broad reaction classes both in USPTO 50K and the Reaxys test set used to test reagent prediction models.

Reaction class Proportion, USPTO 50K (%) Proportion, Reaxys test (%)
Heteroatom alkylation and arylation 28.73 28.11
Acylation and related processes 24.29 18.15
Deprotections 16.97 17.37
C–C bond formation 11.52 11.95
Reductions 9.72 11.10
Protections 1.35 4.53
Functional group interconversion (FGI) 3.89 4.13
Functional group addition (FGA) 0.51 2.46
Oxidations 1.70 2.10
Heterocycle formation 1.31 0.09