| Compound ID | MAT-POS-c7726e07-6 |
| ΔG / kcal M-1 | −9.9 ± 0.2 |
| pIC50 | 7.2 ± 0.1 |
| ΔG / kcal M-1 | −6.7 ± 0.1 |
| pIC50 | 4.9 ± 0.1 |
| IC50 / µM | 12.589 ± 12.589 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1142 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-c7726e07-6_2 |
|
−1.2 ± 0.3 |
|
|
|
|||
| RUN1141 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-c7726e07-6_1 |
|
−0.05 ± 0.03 |
|
|
|
|||
| RUN1138 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-c7726e07-6_1 |
|
−0.0015 ± 0.0010 |
|
|
|
|||
| RUN1143 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-c7726e07-6_1 |
|
0.03 ± 0.02 |
|
|
|
|||
