| Compound ID | ALP-POS-4483ae88-2 |
| ΔG / kcal M-1 | −7.7 ± 0.9 |
| pIC50 | 5.6 ± 0.6 |
| ΔG / kcal M-1 | −9.1 ± 0.1 |
| pIC50 | 6.6 ± 0.1 |
| IC50 / µM | 0.251 ± 0.251 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1260 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-4483ae88-2_1 |
|
0.9 ± 0.6 |
|
|
|
|||
| RUN1261 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-4483ae88-2_1 |
|
2.0 ± 0.9 |
|
|
|
|||
