| Compound ID | LUO-POS-868e8996-11 |
| ΔG / kcal M-1 | −9.51 ± 0.07 |
| pIC50 | 6.93 ± 0.05 |
| 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1144 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-868e8996-11_1 |
|
−0.03 ± 0.02 |
|
|
|
|||
| RUN1146 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-868e8996-11_1 |
|
−0.00 ± 0.02 |
|
|
|
|||
| RUN1145 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-868e8996-11_1 |
|
0.001 ± 0.001 |
|
|
|
|||
| RUN1147 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-868e8996-11_2 |
|
0.2 ± 0.3 |
|
|
|
|||
