| Compound ID | LUO-POS-ed2cfb03-2 |
| ΔG / kcal M-1 | −6.7 ± 0.4 |
| pIC50 | 4.9 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN576 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-ed2cfb03-2_2 |
|
2.0 ± 0.4 |
|
|
|
|||
| RUN583 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-ed2cfb03-2_1 |
|
3.1 ± 0.3 |
|
|
|
|||
