| Compound ID | ALP-POS-ecbed2ba-6 |
| ΔG / kcal M-1 | −6.2 ± 0.9 |
| pIC50 | 4.5 ± 0.7 |
| ΔG / kcal M-1 | −8.8 ± 0.1 |
| pIC50 | 6.4 ± 0.1 |
| IC50 / µM | 0.398 ± 0.398 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN417 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-6_1 |
|
0.3 ± 0.9 |
|
|
|
|||
| RUN416 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-6_1 |
|
1.5 ± 0.9 |
|
|
|
|||
