| Compound ID | VLA-UNK-5d8210f0-2 |
| 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN147 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-2_2 |
|
−3.2 ± 0.3 |
|
|
|
|||
| RUN144 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-2_1 |
|
−0.38 ± 0.07 |
|
|
|
|||
| RUN146 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-2_1 |
|
−0.22 ± 0.07 |
|
|
|
|||
| RUN151 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-2_1 |
|
0.2 ± 0.1 |
|
|
|
|||
