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Comparison between experimental and predicted log IC50 values of the external test set for the MLR model based on descriptors of (3).
| N | Log IC50 | Pred log IC50 | Residuals |
|---|---|---|---|
| 5 | 1.500 | 1.565 | −0.0400 |
| 9 | 1.193 | 1.589 | 0.4674 |
| 15 | 2.130 | 2.888 | 0.2912 |
| 20 | 0.897 | 0.517 | −0.1386 |
| 27 | 0.953 | 0.842 | 0.0982 |
| 33 | 1.603 | 1.089 | −0.6781 |
