Table 3. DS Thresholds for All of the DS-Based Models Developed Using 80 μM as the IC50 Inactivity Threshold. Notice that the DSs are Expressed by kcal/mol and kJ/mol, as Returned by the Software Programs GLIDE and GOLD, Respectively.
| GLIDE |
GOLD |
|||
|---|---|---|---|---|
| hERG conformation | DS threshold (kcal/mol) | standard deviation | DS threshold (kJ/mol) | standard deviation |
| 5VA1 | –6.012 | ±0.003 | –25.989 | ±0.023 |
| MthK-Homo | –5.140 | ±0.003 | –30.792 | ±0.016 |
| KvAP-Homo | –5.659 | ±0.003 | –28.162 | ±0.012 |
| 5VA1-IFD-1 | –8.967 | ±0.004 | –37.444 | ±0.011 |
| 5VA1-IFD-2 | –7.790 | ±0.004 | –34.812 | ±0.016 |
| 5VA1-IFD-3 | –8.131 | ±0.004 | –34.713 | ±0.013 |
| 5VA1-IFD-4 | –7.063 | ±0.004 | –28.768 | ±0.015 |
| 5VA1-IFD-5 | –7.068 | ±0.003 | –30.002 | ±0.013 |
| 5VA1-MD-a | –8.472 | ±0.003 | –37.384 | ±0.019 |
| 5VA1-MD-b | –8.349 | ±0.003 | –34.376 | ±0.013 |
| 7CN1 | –6.010 | ±0.004 | –28.807 | ±0.019 |