| Compound ID | MAT-POS-50a80394-2 |
| ΔG / kcal M-1 | −11.0 ± 1.0 |
| pIC50 | 8.0 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN736 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-2_2 |
|
−5.7 ± 0.8 |
|
|
|
|||
| RUN735 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-2_2 |
|
−3.8 ± 1.0 |
|
|
|
|||
| RUN734 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-2_1 |
|
−3.3 ± 0.8 |
|
|
|
|||
| RUN738 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-2_1 |
|
5.0 ± 0.5 |
|
|
|
|||
