| Compound ID | ALP-POS-c3a90b22-10 |
| ΔG / kcal M-1 | −9.3 ± 0.3 |
| pIC50 | 6.8 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1723 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-10_2 |
|
−1.4 ± 0.3 |
|
|
|
|||
| RUN1720 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-10_1 |
|
4.5 ± 0.8 |
|
|
|
|||
| RUN1724 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-10_1 |
|
5.4 ± 0.8 |
|
|
|
|||
| RUN1718 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-10_1 |
|
9.0 ± 0.9 |
|
|
|
|||
