| Compound ID | VLA-UNK-f2612802-2 |
| ΔG / kcal M-1 | 3.0 ± 0.9 |
| pIC50 | −2.2 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1424 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-f2612802-2_1 |
|
7.4 ± 0.7 |
|
|
|
|||
| RUN1425 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-f2612802-2_1 |
|
12.6 ± 0.9 |
|
|
|
|||
