| Compound ID | LUO-POS-e1dab717-1 |
| ΔG / kcal M-1 | −8.9 ± 0.3 |
| pIC50 | 6.5 ± 0.2 |
| ΔG / kcal M-1 | −9.7 ± 0.1 |
| pIC50 | 7.1 ± 0.1 |
| IC50 / µM | 0.079 ± 0.079 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN266 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-1_1 |
|
−2.8 ± 0.6 |
|
|
|
|||
| RUN267 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-1_1 |
|
−2.5 ± 0.5 |
|
|
|
|||
| RUN268 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-1_2 |
|
−2.0 ± 0.4 |
|
|
|
|||
| RUN269 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-1_1 |
|
−0.9 ± 0.6 |
|
|
|
|||
