Table 7 The representative scaffolds found in the tested molecules with large prediction errors (MAE > 1.0)
No. | Scaffolds | Training set | Test set | Tested molecules with large prediction errors | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
N | pLD a50 | MAE | N | pLD a50 | MAE | N | pLD a50 | MAE | ||
1 |
| 3 | 3.421 | 0.579 | 3 | 2.689 | 1.941 | 3 | 2.689 | 1.941 |
2 |
| 1 | 3.977 | 1.253 | 5 | 3.070 | 1.170 | 2 | 3.008 | 1.892 |
3 |
| 4 | 4.140 | 0.444 | 3 | 4.005 | 1.498 | 2 | 3.972 | 1.836 |
4 |
| 16 | 3.053 | 0.414 | 6 | 3.270 | 0.896 | 2 | 3.867 | 1.103 |
5 |
| 8 | 3.122 | 0.354 | 4 | 2.919 | 1.268 | 2 | 3.067 | 1.890 |
6 |
| 3 | 2.831 | 0.287 | 3 | 2.617 | 1.089 | 2 | 2.674 | 1.340 |
7 |
| 13 | 2.916 | 0.360 | 12 | 3.098 | 0.954 | 7 | 3.293 | 1.364 |
8 |
| 2 | 3.162 | 0.517 | 3 | 2.689 | 1.941 | 3 | 2.689 | 1.941 |
9 |
| 61 | 2.706 | 0.165 | 12 | 2.720 | 0.917 | 4 | 2.801 | 1.829 |
10 |
| 0 | – | – | 3 | 2.540 | 1.114 | 2 | 2.456 | 1.396 |
