| Compound ID | MAT-POS-1d5ab790-2 |
| ΔG / kcal M-1 | −10.4 ± 0.3 |
| pIC50 | 7.5 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN97 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-1d5ab790-2_2 |
|
−3.5 ± 0.3 |
|
|
|
|||
| RUN98 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-1d5ab790-2_1 |
|
−2.0 ± 0.3 |
|
|
|
|||
| RUN96 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-1d5ab790-2_1 |
|
−1.4 ± 0.2 |
|
|
|
|||
