| Compound ID | LUO-POS-d1147590-1 |
| ΔG / kcal M-1 | −5.9 ± 1.0 |
| pIC50 | 4.3 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2136 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-d1147590-1_1 |
|
−2.5 ± 0.9 |
|
|
|
|||
| RUN2132 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-d1147590-1_1 |
|
1.2 ± 0.9 |
|
|
|
|||
| RUN2133 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-d1147590-1_1 |
|
4 ± 1 |
|
|
|
|||
