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Summary of molecular docking details.
| Targets | Grid dimensions (Å) | Center grid box | Number of poses generated | Affinity (kcal/mol) | |||
|---|---|---|---|---|---|---|---|
| center x | center y | center z | Aucubin | Original ligand | |||
| AURKA | 30×30×30 | -7.525 | 26,575 | 79.368 | 9 | -7.7 | -6.8 |
| ERAP2 | 30×30×30 | 88.371 | 9.906 | 123.592 | 9 | -8.4 | -8.2 |
| PLA2G7 | 30×30×30 | 25.469 | 4.174 | -2.949 | 9 | -6.0 | -7.6 |
