| Compound ID | ALP-POS-c3a90b22-9 |
| ΔG / kcal M-1 | −10.1 ± 0.5 |
| pIC50 | 7.4 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN785 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-9_1 |
|
−3.7 ± 0.6 |
|
|
|
|||
| RUN784 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-9_1 |
|
−2.5 ± 0.5 |
|
|
|
|||
