| Compound ID | MAT-POS-b4d6b7fc-5 |
| ΔG / kcal M-1 | −9.6 ± 0.3 |
| pIC50 | 7.0 ± 0.2 |
| 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN85 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-5_2 |
|
−2.8 ± 0.3 |
|
|
|
|||
| RUN80 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-5_1 |
|
−0.79 ± 0.02 |
|
|
|
|||
| RUN87 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-5_1 |
|
−0.69 ± 0.03 |
|
|
|
|||
| RUN81 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-5_1 |
|
−0.55 ± 0.02 |
|
|
|
|||
