| Compound ID | MAT-POS-e75f6e44-16 |
| ΔG / kcal M-1 | −11.4 ± 0.5 |
| pIC50 | 8.3 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1770 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-16_1 |
|
−6.4 ± 0.4 |
|
|
|
|||
| RUN1774 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-16_1 |
|
−3.7 ± 0.6 |
|
|
|
|||
| RUN1773 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-16_1 |
|
−2.6 ± 0.6 |
|
|
|
|||
| RUN1772 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-16_1 |
|
−2.0 ± 0.7 |
|
|
|
|||
| RUN1775 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-16_2 |
|
−0.4 ± 0.3 |
|
|
|
|||
