| Compound ID | MAT-POS-853c0ffa-13 |
| ΔG / kcal M-1 | −7.3 ± 0.9 |
| pIC50 | 5.3 ± 0.7 |
| ΔG / kcal M-1 | −8.4 ± 0.1 |
| pIC50 | 6.1 ± 0.1 |
| IC50 / µM | 0.794 ± 0.794 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN567 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-13_1 |
|
−0.2 ± 0.9 |
|
|
|
|||
| RUN564 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-13_1 |
|
0.4 ± 0.9 |
|
|
|
|||
