| Compound ID | LUO-POS-e1dab717-3 |
| ΔG / kcal M-1 | −9.2 ± 0.3 |
| pIC50 | 6.7 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN362 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-3_2 |
|
−2.6 ± 0.4 |
|
|
|
|||
| RUN357 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-3_1 |
|
−0.9 ± 0.3 |
|
|
|
|||
| RUN360 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-3_1 |
|
−0.8 ± 0.3 |
|
|
|
|||
