Table 6.
Consensus models for inhibition, ATP-ase activation and monolayer efflux experiments.
| LOO-cross validation statistics | Test set statistics | ||||||||
|---|---|---|---|---|---|---|---|---|---|
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| Model | TP (Y) | TN (N) | Acc | MCC | K | AUC | TP (Y) | TN (N) | Acc |
| Inhibition | 68.8 | 95.7 | 84.6 | 0.67 | 0.67 | 0.82 | 90.0 | 70.0 | 80.0 |
| ATPase activation | 78.9 | 75 | 76.9 | 0.54 | 0.54 | 0.84 | 70.0 | 80.0 | 75.0 |
| Monolayer efflux | 83.3 | 66.7 | 76.9 | 0.44 | 0.51 | 0.75 | 80.0 | 70.0 | 75.0 |
TP: True positives; TN: true negatives; Acc: Accuracy; MCC: Matthews correlation coefficient; K: K statistic; AUC: Area Under the ROC Curve; S: seed number; K: number of randomly chosen molecular descriptors at each node.