| Compound ID | LUO-POS-e1dab717-3 |
| ΔG / kcal M-1 | −8.9 ± 0.2 |
| pIC50 | 6.5 ± 0.1 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1447 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-3_1 |
|
0.0 ± 0.2 |
|
|
|
|||
| RUN1449 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-3_2 |
|
0.6 ± 0.3 |
|
|
|
|||
| RUN1448 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-3_1 |
|
0.6 ± 0.3 |
|
|
|
|||
