| Compound ID | LUO-POS-e1dab717-18 |
| ΔG / kcal M-1 | −5.3 ± 0.4 |
| pIC50 | 3.9 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1361 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-18_2 |
|
2.5 ± 0.4 |
|
|
|
|||
| RUN1359 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-18_2 |
|
3.3 ± 0.4 |
|
|
|
|||
| RUN1360 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-18_1 |
|
4.2 ± 0.7 |
|
|
|
|||
| RUN1358 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-18_1 |
|
8.0 ± 0.7 |
|
|
|
|||
| RUN1357 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-18_1 |
|
8.6 ± 0.8 |
|
|
|
|||
| RUN1362 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-18_1 |
|
9.4 ± 1.0 |
|
|
|
|||