| Compound ID | VLA-UNK-f2612802-3 |
| ΔG / kcal M-1 | −5.8 ± 0.8 |
| pIC50 | 4.3 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN339 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-f2612802-3_1 |
|
1.4 ± 0.5 |
|
|
|
|||
| RUN340 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-f2612802-3_1 |
|
1.9 ± 0.8 |
|
|
|
|||
