| Compound ID | ALP-POS-ecbed2ba-4 |
| ΔG / kcal M-1 | −5.5 ± 0.9 |
| pIC50 | 4.0 ± 0.6 |
| ΔG / kcal M-1 | −9.5 ± 0.1 |
| pIC50 | 6.9 ± 0.1 |
| IC50 / µM | 0.126 ± 0.126 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1500 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-4_1 |
|
0.4 ± 1.0 |
|
|
|
|||
| RUN1502 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-4_1 |
|
4.0 ± 0.9 |
|
|
|
|||
