| Compound ID | MAT-POS-e75f6e44-21 |
| ΔG / kcal M-1 | −8.0 ± 0.3 |
| pIC50 | 5.8 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN808 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-21_1 |
|
−1.1 ± 0.3 |
|
|
|
|||
| RUN809 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-21_2 |
|
−0.9 ± 0.6 |
|
|
|
|||
| RUN811 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-21_1 |
|
−0.3 ± 0.4 |
|
|
|
|||
| RUN803 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-21_1 |
|
−0.1 ± 0.2 |
|
|
|
|||
