| Compound ID | MAT-POS-853c0ffa-9 |
| ΔG / kcal M-1 | 4.2 ± 0.9 |
| pIC50 | −3.0 ± 0.7 |
| ΔG / kcal M-1 | −9.3 ± 0.1 |
| pIC50 | 6.8 ± 0.1 |
| IC50 / µM | 0.158 ± 0.158 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2045 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-9_1 |
|
9.5 ± 0.9 |
|
|
|
|||
| RUN2046 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-9_1 |
|
10.3 ± 1.0 |
|
|
|
|||
| RUN2047 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-853c0ffa-9_1 |
|
13.6 ± 0.9 |
|
|
|
|||
