| Compound ID | MAT-POS-e75f6e44-15 |
| ΔG / kcal M-1 | −9.7 ± 0.6 |
| pIC50 | 7.0 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN681 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-15_1 |
|
−3.5 ± 0.8 |
|
|
|
|||
| RUN679 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-15_1 |
|
−3.5 ± 0.6 |
|
|
|
|||
| RUN683 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-15_1 |
|
−2.1 ± 0.8 |
|
|
|
|||
| RUN682 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-e75f6e44-15_2 |
|
−1.5 ± 0.5 |
|
|
|
|||
