| Compound ID | MAT-POS-576f7758-2 |
| ΔG / kcal M-1 | −9.9 ± 0.3 |
| pIC50 | 7.2 ± 0.2 |
| ΔG / kcal M-1 | −9.6 ± 0.1 |
| pIC50 | 7.0 ± 0.1 |
| IC50 / µM | 0.100 ± 0.100 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1403 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-576f7758-2_1 |
|
−0.5 ± 0.3 |
|
|
|
|||
| RUN1404 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-576f7758-2_1 |
|
−0.4 ± 0.2 |
|
|
|
|||
