| Compound ID | MAT-POS-c7726e07-6 |
| ΔG / kcal M-1 | −14.0 ± 0.2 |
| pIC50 | 10.2 ± 0.1 |
| 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN54 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-c7726e07-6_1 |
|
−7.5 ± 0.1 |
|
|
|
|||
| RUN56 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-c7726e07-6_1 |
|
−7.2 ± 0.2 |
|
|
|
|||
| RUN51 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-c7726e07-6_1 |
|
−6.4 ± 0.2 |
|
|
|
|||
| RUN55 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-c7726e07-6_2 |
|
−2.3 ± 0.3 |
|
|
|
|||
