| Compound ID | MAT-POS-50a80394-3 |
| ΔG / kcal M-1 | −5.8 ± 0.8 |
| pIC50 | 4.2 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN851 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-3_2 |
|
−1.4 ± 0.9 |
|
|
|
|||
| RUN849 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-3_1 |
|
0.0 ± 0.8 |
|
|
|
|||
| RUN846 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-3_2 |
|
1.5 ± 0.9 |
|
|
|
|||
| RUN852 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-3_1 |
|
2.5 ± 1.0 |
|
|
|
|||
