| Compound ID | MAT-POS-1bed62cf-3 |
| ΔG / kcal M-1 | −10.4 ± 0.5 |
| pIC50 | 7.6 ± 0.4 |
| ΔG / kcal M-1 | −9.2 ± 0.1 |
| pIC50 | 6.7 ± 0.1 |
| IC50 / µM | 0.200 ± 0.200 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN79 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-1bed62cf-3_1 |
|
−6.2 ± 0.6 |
|
|
|
|||
| RUN76 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-1bed62cf-3_1 |
|
−2.7 ± 0.6 |
|
|
|
|||
| RUN78 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-1bed62cf-3_2 |
|
−2.4 ± 0.3 |
|
|
|
|||
