| Compound ID | LUO-POS-e1dab717-6 |
| ΔG / kcal M-1 | 1.8 ± 0.8 |
| pIC50 | −1.3 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1701 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-6_1 |
|
6.4 ± 0.8 |
|
|
|
|||
| RUN1702 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-6_1 |
|
11.4 ± 0.8 |
|
|
|
|||
