Table 2 Results of prediction on entire data sets. Columns 3, 4: results obtained in a simple cross validation. Columns 5, 6: results obtained in a modified cross validation, where subsets contain either all or none of the observations for a compound
Simple CV | Clustered CV | ||||
|---|---|---|---|---|---|
Cell line | Number of observations | MCC | AUC | MCC | AUC |
A375 | 870 | 0.43 | 0.70 | 0.01 | 0.57 |
A549 | 1335 | 0.46 | 0.70 | -0.04 | 0.54 |
ASC | 286 | 0.27 | 0.53 | -0.04 | 0.48 |
HA1E | 944 | 0.32 | 0.62 | 0.01 | 0.56 |
HCC515 | 834 | 0.33 | 0.58 | -0.04 | 0.50 |
HPEG2 | 551 | 0.30 | 0.61 | -0.01 | 0.54 |
HT29 | 825 | 0.41 | 0.71 | -0.03 | 0.60 |
MCF7 | 2298 | 0.52 | 0.72 | -0.06 | 0.54 |
NPC | 489 | 0.35 | 0.63 | -0.05 | 0.56 |
PC3 | 1679 | 0.48 | 0.69 | -0.04 | 0.54 |
PHH | 284 | 0.15 | 0.53 | 0.00 | 0.50 |
SKB | 334 | 0.28 | 0.62 | 0.05 | 0.59 |
VCAP | 1325 | 0.53 | 0.72 | -0.01 | 0.57 |