| Compound ID | ALP-POS-c3a90b22-1 |
| ΔG / kcal M-1 | −8.4 ± 0.8 |
| pIC50 | 6.1 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN510 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-1_1 |
|
−1.4 ± 0.9 |
|
|
|
|||
| RUN511 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-1_1 |
|
−0.7 ± 0.8 |
|
|
|
|||
