| Compound ID | ALP-POS-ecbed2ba-14 |
| ΔG / kcal M-1 | −9.8 ± 0.3 |
| pIC50 | 7.1 ± 0.2 |
| 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN185 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-14_1 |
|
−4.0 ± 0.4 |
|
|
|
|||
| RUN180 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-14_1 |
|
−2.9 ± 0.4 |
|
|
|
|||
| RUN188 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-14_2 |
|
−2.6 ± 0.4 |
|
|
|
|||
| RUN187 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-14_1 |
|
−1.9 ± 0.4 |
|
|
|
|||
