| Compound ID | MAT-POS-ddfe83c6-6 |
| ΔG / kcal M-1 | −10.8 ± 0.4 |
| pIC50 | 7.9 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN149 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-ddfe83c6-6_1 |
|
−5.1 ± 0.5 |
|
|
|
|||
| RUN148 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-ddfe83c6-6_1 |
|
−3.2 ± 0.5 |
|
|
|
|||
| RUN152 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-ddfe83c6-6_2 |
|
−2.1 ± 0.3 |
|
|
|
|||
