| Compound ID | LUO-POS-eaf50f21-3 |
| ΔG / kcal M-1 | 0.2 ± 0.5 |
| pIC50 | −0.1 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN907 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-eaf50f21-3_2 |
|
8.9 ± 0.5 |
|
|
|
|||
| RUN905 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-eaf50f21-3_1 |
|
10.5 ± 0.5 |
|
|
|
|||
