Table 3.
Accuracy of prediction for the developed 5 consensus models based on ChEMBL and Tox21 scaffold out test sets.
| Average RMSE value, ChEMBL data | Average AUC value, Tox21 data | |
|---|---|---|
| Consensus_MDL | 0.681 | 0.757 |
| Consensus_RF | 0.677 | 0.747 |
| DLCA_model | 0.665 | 0.774 |
| Consensus_PCM_DL | 0.673 | 0.758 |
| Consensus_PCM_RF | 0.713 | 0.754 |
Average root mean square error (RMSE) values calculated across all targets for scaffold out ChEMBL test set. Average AUC values calculated across all assays for scaffold out Tox21 test set. The best results are shown in bold.