| Compound ID | ALP-POS-ecbed2ba-19 |
| ΔG / kcal M-1 | −6 ± 1 |
| pIC50 | 4.3 ± 0.8 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN309 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-19_1 |
|
−2.4 ± 1.0 |
|
|
|
|||
| RUN308 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-ecbed2ba-19_1 |
|
2 ± 1 |
|
|
|
|||
