| Compound ID | LUO-POS-8484f2d3-2 |
| ΔG / kcal M-1 | −5.5 ± 1.0 |
| pIC50 | 4.0 ± 0.7 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2062 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-8484f2d3-2_1 |
|
−1.7 ± 0.9 |
|
|
|
|||
| RUN2058 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-8484f2d3-2_1 |
|
2.1 ± 0.9 |
|
|
|
|||
| RUN2061 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-8484f2d3-2_1 |
|
3.9 ± 1.0 |
|
|
|
|||
