| Compound ID | MAT-POS-e75f6e44-8 |
| ΔG / kcal M-1 | −8.8 ± 0.2 |
| pIC50 | 6.4 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1738 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-8_2 |
|
−1.2 ± 0.7 |
|
|
|
|||
| RUN1743 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-8_4 |
|
−0.4 ± 0.3 |
|
|
|
|||
| RUN1736 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-8_1 |
|
−0.1 ± 0.3 |
|
|
|
|||
| RUN1739 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-8_1 |
|
0.4 ± 0.6 |
|
|
|
|||
| RUN1749 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-8_2 |
|
0.7 ± 0.5 |
|
|
|
|||
| RUN1745 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-8_1 |
|
1.5 ± 0.5 |
|
|
|
|||
| RUN1737 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-8_2 |
|
1.7 ± 0.8 |
|
|
|
|||
| RUN1746 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-8_3 |
|
1.9 ± 0.5 |
|
|
|
|||
