| Compound ID | ALP-POS-ecbed2ba-7 |
| ΔG / kcal M-1 | −8.6 ± 0.3 |
| pIC50 | 6.3 ± 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN182 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-7_2 |
|
−2.1 ± 0.3 |
|
|
|
|||
| RUN179 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-7_1 |
|
−0.8 ± 0.2 |
|
|
|
|||
| RUN183 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-7_1 |
|
0.1 ± 0.3 |
|
|
|
|||
| RUN181 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-7_1 |
|
0.9 ± 0.3 |
|
|
|
|||
