| Compound ID | LUO-POS-f7b1afe6-4 |
| ΔG / kcal M-1 | −4.9 ± 0.5 |
| pIC50 | 3.5 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1365 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-f7b1afe6-4_2 |
|
3.7 ± 0.5 |
|
|
|
|||
| RUN1366 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-f7b1afe6-4_1 |
|
4.4 ± 0.5 |
|
|
|
|||
| RUN1364 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-f7b1afe6-4_1 |
|
5.6 ± 0.4 |
|
|
|
|||
| RUN1363 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-f7b1afe6-4_1 |
|
7.8 ± 0.4 |
|
|
|
|||
