| Compound ID | MAT-POS-e75f6e44-20 |
| ΔG / kcal M-1 | −7.0 ± 0.5 |
| pIC50 | 5.1 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1889 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-20_1 |
|
0.9 ± 0.6 |
|
|
|
|||
| RUN1890 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-20_1 |
|
1.2 ± 0.8 |
|
|
|
|||
| RUN1886 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-20_1 |
|
2.5 ± 0.6 |
|
|
|
|||
| RUN1891 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-20_2 |
|
4.1 ± 0.8 |
|
|
|
|||
