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Null hypothesis corresponds to log D = 0 for all molecules. XlogPoct is a calculation octanol/water partition coefficient for each molecule and XlogPcorr includes a linear regression correction.
| Metric | Null | XlogPoct | XlogPcorr |
|---|---|---|---|
|
| |||
| AveErr | 0.5 ± 0.2 | 2.8 ± 0.2 | 1.1 ± 0.2 |
| RMSE | 1.8 ± 0.1 | 3.1 ± 0.1 | 1.6 ± 0.1 |
| AUE | 1.6 ± 0.1 | 2.8 ± 0.2 | 1.3 ± 0.1 |
| tau | N/A | 0.62 ± 0.04 | 0.62 ± 0.04 |
| R | N/A | 0.78 ± 0.04 | 0.78 ± 0.04 |
