| Compound ID | ALP-POS-d3acb8cc-2 |
| ΔG / kcal M-1 | −6.0 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN50 | MAT-POS-8a69d52e-7_1 |
|
ALP-POS-d3acb8cc-2_1 |
|
1.5 ± 0.2 |
|
|
||||
| RUN51 | MAT-POS-8a69d52e-7_1 |
|
ALP-POS-d3acb8cc-2_1 |
|
1.9 ± 0.2 |
|
|
||||
| RUN49 | MAT-POS-8a69d52e-7_1 |
|
ALP-POS-d3acb8cc-2_1 |
|
1.9 ± 0.2 |
|
|
||||