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Statistical parameters for the comparison of experimental and predicted LogBB values for the external validation dataset.
| Parameter | Full Set | Non-Overlapping Subset |
|---|---|---|
| Number of compounds N | 564 | 213 |
| Correlation coefficient R | 0.78 | 0.58 |
| Root mean squared error RMSE | 0.47 | 0.68 |
| Compounds with absolute error > 1.0 | 33 (6%) | 29 (14%) |
| Compounds with absolute error > 1.5 | 11 (2%) | 11 (5%) |
