| Compound ID | LUO-POS-868e8996-12 |
| ΔG / kcal M-1 | −9.9 ± 0.4 |
| pIC50 | 7.2 ± 0.3 |
| ΔG / kcal M-1 | −6.7 ± 0.1 |
| pIC50 | 4.9 ± 0.1 |
| IC50 / µM | 12.589 ± 12.589 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN61 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-868e8996-12_1 |
|
−3.8 ± 0.5 |
|
|
|
|||
| RUN60 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-868e8996-12_1 |
|
−2.8 ± 0.4 |
|
|
|
|||
| RUN62 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-868e8996-12_1 |
|
−2.5 ± 0.5 |
|
|
|
|||
| RUN63 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-868e8996-12_2 |
|
−1.3 ± 0.3 |
|
|
|
|||
