Table 2.
Additional analysis of some outlier compounds.
| Compound | LogBB Val 1 | LogBB Train 2 | LogBB Pred 3 | Notes |
|---|---|---|---|---|
| 2-(2-Aminoethyl)thiazole (YG16) | −1.40 (78) | −0.42 | −0.37 | Incorrect validation value |
| 2-(2-Dimethylaminoethyl)pyridine (YG15) | −1.30 (131) | −0.06 | −0.03 | Incorrect validation value |
| Tacrine | 1.16 (146) | −0.13 | −0.00 | Literature discrepancy |
| Warfarin | 0.00 (520) | −1.30 | −1.07 | Calculated value in source |
1 Value in the validation dataset [26], compound number in parentheses. 2 Value in our training set. 3 Value predicted by our model.