| Compound ID | MAT-POS-38eb6498-3 |
| ΔG / kcal M-1 | −11.3 ± 0.4 |
| pIC50 | 8.2 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1818 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_1 |
|
−4.4 ± 0.6 |
|
|
|
|||
| RUN1820 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_1 |
|
−3.1 ± 0.5 |
|
|
|
|||
| RUN1812 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_1 |
|
−3.1 ± 0.6 |
|
|
|
|||
| RUN1813 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_1 |
|
−2.2 ± 0.8 |
|
|
|
|||
| RUN1817 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_1 |
|
−2.2 ± 0.6 |
|
|
|
|||
| RUN1815 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_1 |
|
−1.9 ± 0.5 |
|
|
|
|||
| RUN1816 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_2 |
|
−1.3 ± 0.3 |
|
|
|
|||
| RUN1819 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_2 |
|
−0.8 ± 0.4 |
|
|
|
|||
| RUN1814 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-3_2 |
|
−0.1 ± 0.4 |
|
|
|
|||