| Compound ID | MAT-POS-b4d6b7fc-5 |
| ΔG / kcal M-1 | −11.1 ± 0.5 |
| pIC50 | 8.1 ± 0.4 |
| ΔG / kcal M-1 | −9.1 ± 0.1 |
| pIC50 | 6.6 ± 0.1 |
| IC50 / µM | 0.251 ± 0.251 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1172 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-5_2 |
|
−2.1 ± 0.6 |
|
|
|
|||
| RUN1167 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-5_1 |
|
−0.15 ± 0.02 |
|
|
|
|||
| RUN1168 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-5_1 |
|
−0.15 ± 0.03 |
|
|
|
|||
| RUN1174 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-5_1 |
|
−0.13 ± 0.02 |
|
|
|
|||
