| Compound ID | ALP-POS-c3a90b22-4 |
| 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1486 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-4_1 |
|
−0.9 ± 0.2 |
|
|
|
|||
| RUN1482 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-4_1 |
|
−0.6 ± 0.2 |
|
|
|
|||
| RUN1487 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-4_1 |
|
−0.5 ± 0.2 |
|
|
|
|||
| RUN1489 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-4_2 |
|
1.1 ± 0.3 |
|
|
|
|||
