| Compound ID | MAT-POS-e75f6e44-20 |
| ΔG / kcal M-1 | −8.1 ± 0.5 |
| pIC50 | 5.9 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN801 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-20_1 |
|
−1.6 ± 0.5 |
|
|
|
|||
| RUN804 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-20_2 |
|
−1.3 ± 0.7 |
|
|
|
|||
| RUN805 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-20_1 |
|
−0.4 ± 0.7 |
|
|
|
|||
| RUN802 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-20_1 |
|
−0.1 ± 0.6 |
|
|
|
|||
