| Compound ID | LUO-POS-e1dab717-8 |
| ΔG / kcal M-1 | −6.0 ± 0.6 |
| pIC50 | 4.3 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2035 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-8_1 |
|
0.9 ± 0.7 |
|
|
|
|||
| RUN2036 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-8_1 |
|
1.5 ± 0.7 |
|
|
|
|||
| RUN2032 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-8_1 |
|
3.5 ± 0.6 |
|
|
|
|||
