| Compound ID | MAT-POS-50a80394-1 |
| ΔG / kcal M-1 | −8.8 ± 0.7 |
| pIC50 | 6.4 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1680 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-1_1 |
|
−0.6 ± 0.6 |
|
|
|
|||
| RUN1682 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-1_1 |
|
0.4 ± 0.7 |
|
|
|
|||
| RUN1684 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-1_2 |
|
2.9 ± 1.0 |
|
|
|
|||
| RUN1681 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-1_2 |
|
3.1 ± 0.8 |
|
|
|
|||
