| Compound ID | ALP-POS-afe0272e-1 |
| ΔG / kcal M-1 | −8.67 ± 0.10 |
| pIC50 | 6.32 ± 0.07 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1182 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-afe0272e-1_1 |
|
0.22 ± 0.08 |
|
|
|
|||
| RUN1181 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-afe0272e-1_1 |
|
0.6 ± 0.1 |
|
|
|
|||
| RUN1178 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-afe0272e-1_2 |
|
0.9 ± 0.3 |
|
|
|
|||
| RUN1180 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-afe0272e-1_1 |
|
0.91 ± 0.09 |
|
|
|
|||
