| Compound ID | VLA-UNK-f2612802-3 |
| ΔG / kcal M-1 | −7.7 ± 0.4 |
| pIC50 | 5.6 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1429 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-f2612802-3_1 |
|
0.1 ± 0.4 |
|
|
|
|||
| RUN1426 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-f2612802-3_1 |
|
1.8 ± 0.4 |
|
|
|
|||
