| Compound ID | MAT-POS-38eb6498-4 |
| ΔG / kcal M-1 | −7.5 ± 0.5 |
| pIC50 | 5.4 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN848 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-4_1 |
|
−2.8 ± 0.5 |
|
|
|
|||
| RUN847 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-4_1 |
|
−1.5 ± 0.6 |
|
|
|
|||
| RUN850 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-4_1 |
|
0.1 ± 0.5 |
|
|
|
|||
