| Compound ID | LUO-POS-ed2cfb03-2 |
| ΔG / kcal M-1 | −4.2 ± 0.8 |
| pIC50 | 3.0 ± 0.6 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN65 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-ed2cfb03-2_1 |
|
2.9 ± 0.9 |
|
|
|
|||
| RUN67 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-ed2cfb03-2_1 |
|
3.5 ± 0.8 |
|
|
|
|||
