| Compound ID | MAT-POS-566864e2-1 |
| ΔG / kcal M-1 | −11.0 ± 0.5 |
| pIC50 | 8.0 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1444 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-566864e2-1_1 |
|
−2.5 ± 0.7 |
|
|
|
|||
| RUN1439 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-566864e2-1_1 |
|
−2.5 ± 0.6 |
|
|
|
|||
| RUN1436 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-566864e2-1_1 |
|
−1.5 ± 0.6 |
|
|
|
|||
| RUN1440 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-566864e2-1_2 |
|
−0.4 ± 0.3 |
|
|
|
|||
