| Compound ID | ALP-POS-ecbed2ba-12 |
| ΔG / kcal M-1 | −10.7 ± 0.6 |
| pIC50 | 7.8 ± 0.4 |
| 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN304 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-12_1 |
|
−4.3 ± 0.6 |
|
|
|
|||
| RUN302 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-12_1 |
|
−3.2 ± 0.5 |
|
|
|
|||
| RUN307 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-12_1 |
|
−3.1 ± 0.8 |
|
|
|
|||
| RUN306 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-12_2 |
|
−2.3 ± 0.5 |
|
|
|
|||
