| Compound ID | MAT-POS-50a80394-1 |
| ΔG / kcal M-1 | −3.1 ± 0.6 |
| pIC50 | 2.2 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN595 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-1_2 |
|
2.9 ± 0.8 |
|
|
|
|||
| RUN594 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-1_1 |
|
3.1 ± 1.0 |
|
|
|
|||
| RUN596 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-1_2 |
|
4.4 ± 0.9 |
|
|
|
|||
| RUN593 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-50a80394-1_1 |
|
4.8 ± 0.7 |
|
|
|
|||
