| Compound ID | MAT-POS-853c0ffa-10 |
| ΔG / kcal M-1 | −2.0 ± 0.7 |
| pIC50 | 1.5 ± 0.5 |
| ΔG / kcal M-1 | −9.2 ± 0.1 |
| pIC50 | 6.7 ± 0.1 |
| IC50 / µM | 0.200 ± 0.200 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2048 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-10_1 |
|
5.2 ± 0.8 |
|
|
|
|||
| RUN2051 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-10_1 |
|
5.9 ± 0.8 |
|
|
|
|||
| RUN2050 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-10_1 |
|
7.4 ± 0.7 |
|
|
|
|||
