| Compound ID | MAT-POS-e75f6e44-5 |
| ΔG / kcal M-1 | −8.7 ± 0.5 |
| pIC50 | 6.3 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN537 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-5_1 |
|
−2.3 ± 0.7 |
|
|
|
|||
| RUN538 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-5_1 |
|
−1.9 ± 0.7 |
|
|
|
|||
| RUN539 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-5_2 |
|
−1.7 ± 0.6 |
|
|
|
|||
| RUN542 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-5_1 |
|
−0.5 ± 0.7 |
|
|
|
|||
