| Compound ID | ALP-POS-c3a90b22-12 |
| ΔG / kcal M-1 | −9.9 ± 0.3 |
| pIC50 | 7.2 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1728 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-12_1 |
|
−1.0 ± 0.2 |
|
|
|
|||
| RUN1729 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-12_1 |
|
−0.3 ± 0.2 |
|
|
|
|||
