| Compound ID | LUO-POS-e1dab717-18 |
| ΔG / kcal M-1 | −13.4 ± 0.4 |
| pIC50 | 9.7 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN270 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-18_1 |
|
−6.9 ± 0.6 |
|
|
|
|||
| RUN271 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-18_1 |
|
−6.8 ± 0.8 |
|
|
|
|||
| RUN272 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-18_1 |
|
−6.7 ± 0.8 |
|
|
|
|||
| RUN274 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-18_1 |
|
−5.8 ± 0.5 |
|
|
|
|||
| RUN273 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-18_2 |
|
−2.0 ± 0.4 |
|
|
|
|||
| RUN275 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-18_2 |
|
−0.2 ± 0.3 |
|
|
|
|||