| Compound ID | ALP-POS-d3acb8cc-4 |
| ΔG / kcal M-1 | −8.6 ± 0.1 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN81 | MAT-POS-8a69d52e-7_1 |
|
ALP-POS-d3acb8cc-4_1 |
|
−0.9 ± 0.1 |
|
|
||||
| RUN83 | MAT-POS-8a69d52e-7_1 |
|
ALP-POS-d3acb8cc-4_1 |
|
−0.8 ± 0.1 |
|
|
||||
| RUN82 | MAT-POS-8a69d52e-7_1 |
|
ALP-POS-d3acb8cc-4_1 |
|
−0.7 ± 0.1 |
|
|
||||