| Compound ID | MAT-POS-69786b79-3 |
| ΔG / kcal M-1 | −13.7 ± 0.2 |
| pIC50 | 10.0 ± 0.1 |
| ΔG / kcal M-1 | −9.1 ± 0.1 |
| pIC50 | 6.6 ± 0.1 |
| IC50 / µM | 0.251 ± 0.251 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN310 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-3_1 |
|
−8.7 ± 0.3 |
|
|
|
|||
| RUN311 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-3_1 |
|
−7.1 ± 0.3 |
|
|
|
|||
| RUN312 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-3_1 |
|
−6.1 ± 0.2 |
|
|
|
|||
| RUN315 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-69786b79-3_2 |
|
−2.3 ± 0.4 |
|
|
|
|||
