| Compound ID | MAT-POS-4223bc15-12 |
| ΔG / kcal M-1 | −9.82 ± 0.09 |
| IC50 / µM | TBD |
| pIC50 | 7.22286287703126 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN4047 | PET-UNK-29afea89-2_1 |
|
MAT-POS-4223bc15-12_3 |
|
−6.3 ± 0.2 |
|
|
||||
| RUN4046 | PET-UNK-29afea89-2_1 |
|
MAT-POS-4223bc15-12_2 |
|
−0.0 ± 0.3 |
|
|
||||
| RUN4048 | PET-UNK-29afea89-2_1 |
|
MAT-POS-4223bc15-12_4 |
|
2.6 ± 0.3 |
|
|
||||
| RUN4045 | PET-UNK-29afea89-2_1 |
|
MAT-POS-4223bc15-12_1 |
|
3.1 ± 0.4 |
|
|
||||