| Compound ID | MAT-POS-b4d6b7fc-6 |
| ΔG / kcal M-1 | −12.6 ± 0.4 |
| pIC50 | 9.2 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN86 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-6_1 |
|
−5.4 ± 0.5 |
|
|
|
|||
| RUN83 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-6_1 |
|
−5.1 ± 0.5 |
|
|
|
|||
| RUN82 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-b4d6b7fc-6_2 |
|
−3.1 ± 0.3 |
|
|
|
|||
