Table 2.
Test set for validation of ML models.
| Drug | logCtot* | logD | Mol Weight | TPSA | H bond acceptors | H bond donors | Ring count | logP | Rotatable Bonds | Bioavailability | logMW−0.5 | Log(P*MW−0.5) | Log(D*MW−0.5) |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| methotrexate | −0.699 | −6.56 | 454.45 | 210.54 | 12 | 5 | 3 | −0.24 | 9 | FALSE | −1.32874 | −1.57 | −7.89 |
| warfarin | 0.6721 | 0.94 | 308.33 | 63.6 | 3 | 1 | 3 | 2.74 | 4 | TRUE | −1.24451 | 1.5 | −0.3 |
| citalopram | 0.6628 | 1.41 | 324.4 | 36.26 | 3 | 0 | 3 | 3.76 | 5 | TRUE | −1.25554 | 2.5 | 0.15 |
| haloperidol | 1.1271 | 2.93 | 375.87 | 40.54 | 3 | 1 | 3 | 3.66 | 6 | TRUE | −1.28752 | 2.37 | 1.64 |
| risperidone | 0.9138 | 1.25 | 410.49 | 61.94 | 4 | 0 | 5 | 2.63 | 4 | TRUE | −1.30665 | 1.32 | −0.06 |
| quinidine | 0.5051 | 0.86 | 324.42 | 45.59 | 4 | 1 | 4 | 2.51 | 4 | TRUE | −1.25556 | 1.26 | −0.39 |
| cimetidine | −0.3979 | −0.22 | 252.34 | 88.89 | 5 | 3 | 1 | −0.11 | 5 | TRUE | −1.20099 | −1.31 | −1.42 |
*
Experimental concentration of compound in locust brain