Table 3 RMSE of models for prediction of different sets
Method | PATENTS set | Bergström | Bradley | OCHEM | Enamine | COMBINED |
|---|---|---|---|---|---|---|
PATENTS E-state | 38.3 ± 0.1 (36.1)a | 34 ± 1 (31) | 62 ± 1 (33.7) | 48.5 ± 0.4 (36.2) | 40.8 ± 0.3 (35.2) | 45.9 (35.6) |
PATENTS Consensus all ten models | 37.8 ± 0.1 (34.1) | 34 ± 1 (31) | 78 ± 1 (32.2) | 54.2 ± 0.4 (34.1) | 40.4 ± 0.3 (33.9) | 50.5 (33.9) |
PATENTS Consensus five best models | 37.0 ± 0.1 (33.7) | 33 ± 1 (31) | 71 ± 1 (31.3) | 50.1 ± 0.4 (33.8) | 39.4 ± 0.3 (33.5) | 46.9 (33.6) |
OCHEM consensus | – | 34 ± 1 (31) | 33.9 ± 0.6 (33.1) | – | 40.1 ± 0.3 (34.6) | – |
Enamine consensus | – | 36 ± 2 (33) | 73 ± 1 (33.9) | 51.9 ± 0.4 (36.6) | – | – |