Table 3 G2Retro performance on different reaction types.
From: G2Retro as a two-step graph generative models for retrosynthesis prediction
Type name | Percentage (%) | Reaction type known | Reaction type unknown | ||||||
|---|---|---|---|---|---|---|---|---|---|
1 | 3 | 5 | 10 | 1 | 3 | 5 | 10 | ||
Heteroatom alkylation and arylation | 30.3 | 62.3 | 84.1 | 90.2 | 94.4 | 56.1 | 77.2 | 84.4 | 91.3 |
Acylation and related processes | 23.8 | 76.1 | 93.9 | 96.7 | 97.6 | 67.0 | 87.3 | 92.3 | 95.4 |
Deprotections | 16.5 | 58.3 | 87.2 | 91.5 | 93.9 | 51.8 | 76.5 | 82.7 | 87.9 |
C-C bond formation | 11.3 | 48.1 | 68.1 | 75.7 | 82.4 | 37.2 | 56.6 | 67.9 | 75.7 |
Reductions | 9.2 | 72.5 | 87.9 | 91.8 | 95.0 | 52.7 | 69.8 | 78.1 | 84.6 |
Functional group interconversion | 3.7 | 50.5 | 69.0 | 75.5 | 81.0 | 42.4 | 52.7 | 60.9 | 67.9 |
Heterocycle formation | 1.8 | - | - | - | - | - | - | - | - |
Oxidations | 1.6 | 86.6 | 91.5 | 92.7 | 95.1 | 62.2 | 80.5 | 85.4 | 91.5 |
Protections | 1.4 | 85.3 | 89.7 | 89.7 | 89.7 | 48.5 | 67.6 | 85.3 | 86.8 |
Functional group addition | 0.5 | 95.7 | 95.7 | 95.7 | 95.7 | 78.3 | 82.6 | 87.0 | 87.0 |
