| Compound ID | ALP-POS-c3a90b22-2 |
| ΔG / kcal M-1 | −9.3 ± 0.3 |
| pIC50 | 6.7 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1485 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-2_1 |
|
−0.6 ± 0.6 |
|
|
|
|||
| RUN1479 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-2_1 |
|
−0.1 ± 0.3 |
|
|
|
|||
| RUN1478 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-2_1 |
|
0.3 ± 0.3 |
|
|
|
|||
| RUN1484 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-2_2 |
|
0.4 ± 0.3 |
|
|
|
|||
