| Compound ID | MAT-POS-69786b79-1 |
| ΔG / kcal M-1 | −8.6 ± 0.3 |
| pIC50 | 6.3 ± 0.2 |
| ΔG / kcal M-1 | −9.7 ± 0.1 |
| pIC50 | 7.1 ± 0.1 |
| IC50 / µM | 0.079 ± 0.079 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN192 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-1_1 |
|
−1.9 ± 0.6 |
|
|
|
|||
| RUN195 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-1_2 |
|
−1.6 ± 0.3 |
|
|
|
|||
| RUN194 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-1_1 |
|
−0.8 ± 0.6 |
|
|
|
|||
| RUN191 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-1_1 |
|
−0.8 ± 0.6 |
|
|
|
|||
