| Compound ID | LUO-POS-ed2cfb03-2 |
| ΔG / kcal M-1 | −6.2 ± 0.3 |
| pIC50 | 4.5 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN89 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-ed2cfb03-2_2 |
|
2.8 ± 0.4 |
|
|
|
|||
| RUN96 | VLA-UCB-50c39ae8-2_1 |
|
LUO-POS-ed2cfb03-2_1 |
|
3.0 ± 0.2 |
|
|
|
|||
