| Compound ID | VLA-UNK-f2612802-1 |
| ΔG / kcal M-1 | −9.2 ± 0.4 |
| pIC50 | 6.7 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN763 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-f2612802-1_1 |
|
−3.1 ± 0.5 |
|
|
|
|||
| RUN760 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-f2612802-1_1 |
|
−2.1 ± 0.4 |
|
|
|
|||
| RUN764 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-f2612802-1_2 |
|
−0.1 ± 0.5 |
|
|
|
|||
| RUN761 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-f2612802-1_2 |
|
0.7 ± 0.7 |
|
|
|
|||
