Data set | Activity | Threshold | hERG blockers | hERG non-blockers | Total | Tanimoto mean |
---|---|---|---|---|---|---|
Training set | IC50 | \(10 \,\upmu \hbox {M}\) | 6643 | 5977 | 12620 | 0.124 |
Test set-I | IC50 | \(10 \,\upmu \hbox {M}\) | 30 | 14 | 44 | 0.136 |
Test set-II | IC50 | \(10 \,\upmu \hbox {M}\) | 11 | 30 | 41 | 0.116 |
Test set-III | IC50 | \(10 \,\upmu \hbox {M}\) | 30 | 710 | 740 | 0.115 |