| Compound ID | MAT-POS-50a80394-2 |
| ΔG / kcal M-1 | 1.6 ± 0.9 |
| pIC50 | −1.1 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1824 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-2_2 |
|
9.3 ± 0.9 |
|
|
|
|||
| RUN1823 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-2_2 |
|
10.8 ± 0.9 |
|
|
|
|||
| RUN1821 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-2_1 |
|
15.7 ± 0.7 |
|
|
|
|||
| RUN1822 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-2_1 |
|
15.8 ± 0.9 |
|
|
|
|||
