| Compound ID | VLA-UNK-5d8210f0-4 |
| ΔG / kcal M-1 | −8.1 ± 0.5 |
| pIC50 | 5.9 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN481 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-4_1 |
|
−0.8 ± 0.5 |
|
|
|
|||
| RUN479 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-4_1 |
|
−0.8 ± 0.5 |
|
|
|
|||
| RUN480 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-4_2 |
|
0.1 ± 0.7 |
|
|
|
|||
| RUN482 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-4_2 |
|
0.7 ± 0.7 |
|
|
|
|||
