| Compound ID | MAT-POS-e75f6e44-18 |
| ΔG / kcal M-1 | −9.0 ± 0.6 |
| pIC50 | 6.6 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1782 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-18_1 |
|
−1.9 ± 0.8 |
|
|
|
|||
| RUN1777 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-18_1 |
|
−1.8 ± 0.5 |
|
|
|
|||
| RUN1783 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-18_1 |
|
0.4 ± 0.7 |
|
|
|
|||
| RUN1779 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-18_2 |
|
1.8 ± 0.5 |
|
|
|
|||
