Research Article
Development of Conformation Independent Computational Models for the Early Recognition of Breast Cancer Resistance Protein Substrates
Table 4
Results of the enrichment parameters calculation for the best individual model and the best 2-model ensemble.
| | | Model 1 | Ensemble 2 |
| | Training set | | | | Accumulation curve AUC (AUCc)‡ | 0.6458 | 0.6938 | | Enrichment factor (EF) | 1.9294 | 1.9294 | | Robust initial enhancement (RIE) | 1.8338 | 1.9261 | | Bedroc | 0.9505 | 0.9983 | | Simulated 577-compound database | | | | Accumulation curve AUC (AUCc)‡ | 0.7212 | 0.7581 | | Enrichment factor (EF) | 2.9630 | 5.9259 | | Robust initial enhancement (RIE) | 2.9455 | 4.6663 | | Bedroc | 0.2268 | 0.3593 |
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It verifies that ROC AUC = AUCc/ − /(), where and are the ratios of inactives and actives, respectively.
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