| Compound ID | ALP-POS-c3a90b22-1 |
| ΔG / kcal M-1 | −9.1 ± 0.4 |
| pIC50 | 6.6 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1597 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-1_1 |
|
0.2 ± 0.4 |
|
|
|
|||
| RUN1593 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-1_1 |
|
0.5 ± 0.4 |
|
|
|
|||
