| Compound ID | LUO-POS-eaf50f21-3 |
| ΔG / kcal M-1 | −1.9 ± 0.6 |
| pIC50 | 1.4 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1392 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-eaf50f21-3_1 |
|
6.9 ± 0.7 |
|
|
|
|||
| RUN1394 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-eaf50f21-3_2 |
|
7.6 ± 0.7 |
|
|
|
|||
