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 |