| Compound ID | VLA-UNK-5d8210f0-1 |
| ΔG / kcal M-1 | −9.9 ± 0.3 |
| pIC50 | 7.2 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN145 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-1_2 |
|
−3.1 ± 0.3 |
|
|
|
|||
| RUN143 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-1_1 |
|
−0.51 ± 0.05 |
|
|
|
|||
| RUN142 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-1_1 |
|
−0.47 ± 0.06 |
|
|
|
|||
| RUN141 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-1_1 |
|
−0.39 ± 0.06 |
|
|
|
|||
