| Compound ID | LUO-POS-e1dab717-16 |
| ΔG / kcal M-1 | 3.8 ± 1.0 |
| pIC50 | −2.7 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1854 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-16_1 |
|
12.5 ± 0.9 |
|
|
|
|||
| RUN1855 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-16_1 |
|
13.3 ± 1.0 |
|
|
|
|||
