| Compound ID | MAT-POS-38eb6498-5 |
| ΔG / kcal M-1 | −8.6 ± 0.1 |
| pIC50 | 6.25 ± 0.09 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN442 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-5_1 |
|
−1.58 ± 0.07 |
|
|
|
|||
| RUN438 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-5_1 |
|
−1.55 ± 0.08 |
|
|
|
|||
| RUN444 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-5_1 |
|
−1.39 ± 0.10 |
|
|
|
|||
| RUN436 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-5_1 |
|
−1.0 ± 0.1 |
|
|
|
|||
| RUN445 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-5_2 |
|
−0.3 ± 0.4 |
|
|
|
|||
| RUN440 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-38eb6498-5_2 |
|
0.5 ± 0.5 |
|
|
|
|||