| Compound ID | VLA-UNK-f2612802-1 |
| ΔG / kcal M-1 | −4.2 ± 0.8 |
| pIC50 | 3.0 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1852 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-f2612802-1_2 |
|
3.0 ± 0.9 |
|
|
|
|||
| RUN1847 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-f2612802-1_2 |
|
5.0 ± 0.8 |
|
|
|
|||
| RUN1849 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-f2612802-1_1 |
|
5.4 ± 0.6 |
|
|
|
|||
| RUN1848 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-f2612802-1_1 |
|
8.4 ± 0.9 |
|
|
|
|||
