Table 2.
The best LeDock-binding score and the best EvoEF2 reranking score for each drug.
| DrugBank ID | Drug Name | Number of Poses by LeDock | Best Score | |
|---|---|---|---|---|
| LeDock (kcal/mol) | EvoEF2 (EEU) | |||
| DB00738 | Pentamidine | 12 | −8.73 | −37.36 |
| DB03808 | Hexamidine | 15 | −8.47 | −35.08 |
| DB05038 | Anatibant | 18 | −8.60 | −34.21 |
| DB05476 | WX-UK1 | 17 | −8.57 | −39.29 |
| DB06472 | Fradafiban | 8 | −7.32 | −30.48 |
| DB06635 | Otamixaban | 17 | −8.50 | −40.43 |
| DB12120 | Avoralstat | 7 | −9.35 | −46.30 |
| DB12598 | Nafamostat | 6 | −8.61 | −34.70 |
| DB13000 | PCI-27483 | 16 | −9.44 | −36.84 |
| DB13296 | Propamidine | 14 | −7.93 | −32.48 |
| DB13729 | Camostat | 13 | −8.02 | −27.02 |
| DB14726 | Dabigatran | 15 | −9.51 | −42.58 |
| DB14753 | Hydroxystilbamidine | 4 | −7.56 | −32.56 |