| Compound ID | MAT-POS-e75f6e44-18 |
| ΔG / kcal M-1 | −9.2 ± 0.4 |
| pIC50 | 6.7 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN694 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-18_1 |
|
−2.8 ± 0.5 |
|
|
|
|||
| RUN695 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-18_2 |
|
−2.0 ± 0.7 |
|
|
|
|||
| RUN698 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-18_1 |
|
−1.3 ± 0.6 |
|
|
|
|||
| RUN693 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-18_1 |
|
−1.2 ± 0.5 |
|
|
|
|||
