| Compound ID | VLA-UNK-5d8210f0-1 |
| ΔG / kcal M-1 | −9.6 ± 0.1 |
| pIC50 | 7.0 ± 0.1 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1234 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-1_2 |
|
−0.5 ± 0.3 |
|
|
|
|||
| RUN1228 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-1_1 |
|
−0.02 ± 0.06 |
|
|
|
|||
| RUN1229 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-1_1 |
|
0.02 ± 0.05 |
|
|
|
|||
| RUN1233 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-1_1 |
|
0.10 ± 0.04 |
|
|
|
|||
