| Compound ID | ALP-POS-ecbed2ba-13 |
| ΔG / kcal M-1 | −3.7 ± 1.0 |
| pIC50 | 2.7 ± 0.7 |
| ΔG / kcal M-1 | −8.6 ± 0.1 |
| pIC50 | 6.3 ± 0.1 |
| IC50 / µM | 0.501 ± 0.501 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN420 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-13_1 |
|
−0.7 ± 1.0 |
|
|
|
|||
| RUN421 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-13_1 |
|
3.9 ± 0.9 |
|
|
|
|||
