| Compound ID | MAT-POS-50a80394-8 |
| ΔG / kcal M-1 | −7.1 ± 0.6 |
| pIC50 | 5.2 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1341 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-8_2 |
|
1.7 ± 0.8 |
|
|
|
|||
| RUN1345 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-50a80394-8_1 |
|
2.5 ± 0.7 |
|
|
|
|||
