| Compound ID | ALP-POS-d3acb8cc-3 |
| ΔG / kcal M-1 | −5.3 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN55 | MAT-POS-8a69d52e-7_1 |
|
ALP-POS-d3acb8cc-3_1 |
|
1.8 ± 0.2 |
|
|
||||
| RUN54 | MAT-POS-8a69d52e-7_1 |
|
ALP-POS-d3acb8cc-3_1 |
|
2.5 ± 0.2 |
|
|
||||
| RUN53 | MAT-POS-8a69d52e-7_1 |
|
ALP-POS-d3acb8cc-3_1 |
|
2.6 ± 0.2 |
|
|
||||