| Compound ID | ALP-POS-afe0272e-1 |
| ΔG / kcal M-1 | −13.1 ± 0.2 |
| pIC50 | 9.6 ± 0.1 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN94 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-afe0272e-1_1 |
|
−6.2 ± 0.2 |
|
|
|
|||
| RUN92 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-afe0272e-1_1 |
|
−6.0 ± 0.2 |
|
|
|
|||
| RUN93 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-afe0272e-1_1 |
|
−5.6 ± 0.2 |
|
|
|
|||
| RUN95 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-afe0272e-1_2 |
|
−2.5 ± 0.3 |
|
|
|
|||