| Compound ID | ALP-POS-ecbed2ba-7 |
| ΔG / kcal M-1 | −8.5 ± 0.3 |
| pIC50 | 6.2 ± 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1270 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-7_1 |
|
0.0 ± 0.5 |
|
|
|
|||
| RUN1266 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-7_1 |
|
1.0 ± 0.7 |
|
|
|
|||
| RUN1267 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-7_1 |
|
1.1 ± 0.4 |
|
|
|
|||
| RUN1269 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-7_2 |
|
1.9 ± 0.3 |
|
|
|
|||
