| Compound ID | LUO-POS-e1dab717-9 |
| ΔG / kcal M-1 | −8.9 ± 0.7 |
| pIC50 | 6.5 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN766 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-9_2 |
|
−2.5 ± 0.7 |
|
|
|
|||
| RUN765 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-9_1 |
|
1.5 ± 0.8 |
|
|
|
|||
| RUN762 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-9_1 |
|
1.9 ± 0.8 |
|
|
|
|||
