Table 5.
Performance of different models published in the prediction of our Test Set 2 (belonging to Solubility Challenge)
| Solubility Challenge (N = 26) | ||
|---|---|---|
| Models | r2 | RMSE |
| PP-solubility | 0.29 | 1.66 |
| PP-ADMET solubility | 0.28 | 1.49 |
| ACD | 0.53 | 1.14 |
| MOE | 0.44 | 1.30 |
| QikProp | 0.34 | 1.24 |
| QikProp-CI | 0.57 | 1.12 |
| ADMET PREDICTOR | 0.32 | 1.25 |
| Volsurf + | 0.44 | 1.09 |
| FAF | 0.18 | 1.19 |
| VCC lab | 0.39 | 1.18 |
| ISIDA | 0.35 | 1.09 |
| RFR [29]a | 0.57b | 0.92b |
| This studya | 0.56 | 0.93 |
| 0.72c | 0.73c | |
a In these studies, 28 compounds were included in the second dataset.
b Values calculated from the original data reported in the article (Table A2) [29].
c Results obtained when the intrinsic solubility value of folic acid (outlier) was replaced by the aqueous solubility value. PP: Pipeline Pilot