| Compound ID | MAT-POS-e75f6e44-7 |
| ΔG / kcal M-1 | −10.7 ± 0.2 |
| pIC50 | 7.8 ± 0.1 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1887 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-7_1 |
|
−1.6 ± 0.2 |
|
|
|
|||
| RUN1888 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-7_1 |
|
−1.4 ± 0.2 |
|
|
|
|||
| RUN1884 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-7_1 |
|
−1.2 ± 0.2 |
|
|
|
|||
| RUN1885 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-7_1 |
|
−1.2 ± 0.2 |
|
|
|
|||
| RUN1883 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-7_2 |
|
−0.4 ± 0.5 |
|
|
|
|||
