| Compound ID | LUO-POS-8484f2d3-1 |
| ΔG / kcal M-1 | −1.8 ± 0.7 |
| pIC50 | 1.3 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2060 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-8484f2d3-1_1 |
|
4.6 ± 0.9 |
|
|
|
|||
| RUN2057 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-8484f2d3-1_1 |
|
6.7 ± 0.7 |
|
|
|
|||
| RUN2055 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-8484f2d3-1_1 |
|
7.7 ± 0.7 |
|
|
|
|||
