| Compound ID | MAT-POS-be048f2c-6 |
| ΔG / kcal M-1 | −7.1 ± 0.5 |
| pIC50 | 5.2 ± 0.3 |
| 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN588 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-be048f2c-6_1 |
|
−1.0 ± 0.5 |
|
|
|
|||
| RUN582 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-be048f2c-6_1 |
|
0.5 ± 0.4 |
|
|
|
|||
