| Compound ID | ALP-POS-c3a90b22-4 |
| ΔG / kcal M-1 | −7.6 ± 0.3 |
| pIC50 | 5.6 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN398 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-4_2 |
|
−1.2 ± 0.4 |
|
|
|
|||
| RUN404 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-4_1 |
|
−0.8 ± 0.2 |
|
|
|
|||
| RUN397 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-4_1 |
|
−0.6 ± 0.3 |
|
|
|
|||
| RUN399 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-4_1 |
|
0.0 ± 0.3 |
|
|
|
|||
