| Compound ID | MAT-POS-50a80394-3 |
| ΔG / kcal M-1 | −6.8 ± 0.7 |
| pIC50 | 5.0 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1936 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-3_2 |
|
0 ± 1 |
|
|
|
|||
| RUN1933 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-3_1 |
|
1.6 ± 0.7 |
|
|
|
|||
| RUN1937 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-3_1 |
|
2.3 ± 0.8 |
|
|
|
|||
| RUN1940 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-3_2 |
|
4.0 ± 0.9 |
|
|
|
|||
