| Compound ID | VLA-UNK-5d8210f0-2 |
| ΔG / kcal M-1 | −9.1 ± 0.5 |
| pIC50 | 6.7 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1235 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-2_1 |
|
−3.5 ± 0.9 |
|
|
|
|||
| RUN1230 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-2_1 |
|
−1.5 ± 0.7 |
|
|
|
|||
| RUN1231 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-2_1 |
|
0.8 ± 0.7 |
|
|
|
|||
| RUN1232 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-5d8210f0-2_2 |
|
1.0 ± 0.4 |
|
|
|
|||
