| Compound ID | MAT-POS-2492181e-10 |
| ΔG / kcal M-1 | −10.4 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN107 | PET-UNK-29afea89-2_1 |
|
MAT-POS-2492181e-10_3 |
|
−4.5 ± 0.2 |
|
|
||||
| RUN104 | PET-UNK-29afea89-2_1 |
|
MAT-POS-2492181e-10_1 |
|
−1.5 ± 0.2 |
|
|
||||
| RUN110 | PET-UNK-29afea89-2_1 |
|
MAT-POS-2492181e-10_4 |
|
−1.0 ± 0.2 |
|
|
||||
| RUN105 | PET-UNK-29afea89-2_1 |
|
MAT-POS-2492181e-10_2 |
|
−0.7 ± 0.2 |
|
|
||||