| Compound ID | MAT-POS-983b399a-1 |
| ΔG / kcal M-1 | −10.2 ± 0.3 |
| pIC50 | 7.4 ± 0.3 |
| ΔG / kcal M-1 | −8.5 ± 0.1 |
| pIC50 | 6.2 ± 0.1 |
| IC50 / µM | 0.631 ± 0.631 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN5 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-983b399a-1_1 |
|
−4.3 ± 0.3 |
|
|
|
|||
| RUN2 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-983b399a-1_1 |
|
−2.5 ± 0.3 |
|
|
|
|||
