| Compound ID | ALP-POS-ecbed2ba-14 |
| ΔG / kcal M-1 | −11.1 ± 0.5 |
| pIC50 | 8.1 ± 0.3 |
| 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1273 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-14_1 |
|
−2.6 ± 0.6 |
|
|
|
|||
| RUN1272 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-14_1 |
|
−1.5 ± 0.6 |
|
|
|
|||
| RUN1268 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-14_1 |
|
−1.5 ± 0.5 |
|
|
|
|||
| RUN1275 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-14_2 |
|
0.5 ± 0.5 |
|
|
|
|||
