Table 1 Seven QSAR datasets
From: Cross-validation pitfalls when selecting and assessing regression and classification models
Dataset | Output | Number of compounds | Number of descriptors after preprocessing |
|---|---|---|---|
AquaticTox | Numeric | 322 | 184 |
bbb2 | 2 Categories | 79 | 22 |
Caco-PipelinePilotFP | 3 Categories | 3796 | 379 |
Caco-QuickProp | 3 Categories | 3796 | 47 |
MeltingPoint | Numeric | 4126 | 169 |
Mutagen | 2 Categories | 4335 | 1283 |
PLD | 2 Categories | 324 | 308 |