| Compound ID | MAT-POS-50a80394-7 |
| ΔG / kcal M-1 | −8.3 ± 0.4 |
| pIC50 | 6.0 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN222 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-7_2 |
|
−1.5 ± 0.3 |
|
|
|
|||
| RUN219 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-7_1 |
|
1.7 ± 0.3 |
|
|
|
|||
| RUN221 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-7_1 |
|
2.3 ± 0.4 |
|
|
|
|||
| RUN220 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-7_1 |
|
2.8 ± 0.3 |
|
|
|
|||
