Table 2. RMSE of Models Developed Using the Enamine Set.
| method | CV, training set | Bradley | Bergström | OCHEM |
|---|---|---|---|---|
| ASNN best (Estate) | 38.7 ± 0.3 (33.9)a | 66 ± 1 (40) | 44 ± 3 (42) | 54.6 ± 0.4 (44.7) |
| ASNN best (Estate) – outliers filtered | 38.3 ± 0.3 (33.8) | 64 ± 1 (40.3) | 43 ± 3 (39) | 53.8 ± 0.4 (44.5) |
| ASNN consensus | 37.2 ± 0.3 (31.5) | 73 ± 1 (33.9) | 36 ± 2 (33) | 51.9 ± 0.4 (36.6) |
| ASNN consensus outliers filtered | 36.8 ± 0.3 (31.3) | 71 ± 1 (33.8) | 36 ± 2 (33) | 51.2 ± 0.4 (36.6) |
a
Values in parentheses are calculated for compounds with experimental MP values in [50; 250]°C drug-like interval.