| Compound ID | LUO-POS-f7b1afe6-4 |
| ΔG / kcal M-1 | −10.5 ± 0.4 |
| pIC50 | 7.6 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN277 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-f7b1afe6-4_1 |
|
−5.4 ± 0.4 |
|
|
|
|||
| RUN276 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-f7b1afe6-4_1 |
|
−3.0 ± 0.4 |
|
|
|
|||
| RUN282 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-f7b1afe6-4_1 |
|
−2.9 ± 0.4 |
|
|
|
|||
| RUN278 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-f7b1afe6-4_2 |
|
1.0 ± 0.4 |
|
|
|
|||
