| Compound ID | MAT-POS-e75f6e44-7 |
| ΔG / kcal M-1 | −9.3 ± 0.7 |
| pIC50 | 6.8 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN796 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-7_1 |
|
−3.2 ± 0.7 |
|
|
|
|||
| RUN798 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-7_1 |
|
−2.8 ± 0.8 |
|
|
|
|||
| RUN797 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-7_1 |
|
−2.7 ± 0.8 |
|
|
|
|||
| RUN800 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-7_1 |
|
−1.8 ± 0.9 |
|
|
|
|||
| RUN799 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-7_2 |
|
−1.0 ± 0.7 |
|
|
|
|||
