| Compound ID | MAT-POS-38eb6498-1 |
| ΔG / kcal M-1 | −2.9 ± 0.9 |
| pIC50 | 2.1 ± 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2053 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-1_1 |
|
3.6 ± 0.9 |
|
|
|
|||
| RUN2052 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-1_1 |
|
3.7 ± 0.8 |
|
|
|
|||
| RUN2049 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-1_1 |
|
6.5 ± 0.9 |
|
|
|
|||
