Table 5 The comparison of the hERG rules from experimental data and expanded data
From: Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion
Rules | Experimental data | Expanded data | ||
|---|---|---|---|---|
Toxicity changea | npairs | Toxicity changea | npairs | |
| − 0.026 | 344 | 0 | 22,024 |
| − 0.046 | 322 | − 0.001 | 13,353 |
| − 0.040 | 151 | − 0.002 | 3657 |
| None | None | − 1 | 9 |
| None | None | − 1 | 15 |
| None | None | − 1 | 6 |
| None | None | − 1 | 8 |
| None | None | − 1 | 6 |
