| Compound ID | LUO-POS-ed2cfb03-1 |
| ΔG / kcal M-1 | −3.3 ± 1.0 |
| pIC50 | 2.4 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1687 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-ed2cfb03-1_1 |
|
3 ± 1 |
|
|
|
|||
| RUN1690 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-ed2cfb03-1_1 |
|
5.3 ± 1.0 |
|
|
|
|||
| RUN1691 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-ed2cfb03-1_1 |
|
6 ± 1 |
|
|
|
|||
