| Compound ID | ALP-POS-c3a90b22-10 |
| ΔG / kcal M-1 | −10.1 ± 0.3 |
| pIC50 | 7.3 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN637 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-10_2 |
|
−4.1 ± 0.3 |
|
|
|
|||
| RUN630 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-10_1 |
|
−1.7 ± 0.3 |
|
|
|
|||
| RUN636 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-10_1 |
|
−1.3 ± 0.5 |
|
|
|
|||
| RUN635 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-10_1 |
|
−0.7 ± 0.4 |
|
|
|
|||