Table 3.
Descriptors (#) | R2 | RMSE 1 | MAE 2 | % Error ≥ 0.5/% Error < 0.5 3 |
---|---|---|---|---|
MACCS (166) 4 | 0.555 | 0.649 | 0.477 | 37/63 |
Sub (307) 4 | 0.509 | 0.681 | 0.505 | 39/61 |
SubC (307) 4 | 0.563 | 0.642 | 0.468 | 36/64 |
PubChem (881) 4 | 0.561 | 0.643 | 0.467 | 36/64 |
CDK (1024) 4 | 0.551 | 0.652 | 0.471 | 36/64 |
CDK Ext (1024) 4 | 0.572 | 0.636 | 0.456 | 34/66 |
1D2D (218) 5 | 0.364 | 0.775 | 0.600 | 49/51 |
1 Root mean squared error. 2 Mean absolute error. 3 Percent of molecules predicted with absolute error above or below 0.5. 4 Fingerprints. 5 Molecular descriptors.