| Compound ID | ALP-POS-c3a90b22-6 |
| ΔG / kcal M-1 | −8.0 ± 0.5 |
| pIC50 | 5.8 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1246 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-6_1 |
|
−0.2 ± 0.8 |
|
|
|
|||
| RUN1245 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-6_1 |
|
1.1 ± 0.8 |
|
|
|
|||
| RUN1243 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-6_2 |
|
1.2 ± 0.4 |
|
|
|
|||
| RUN1247 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-6_2 |
|
1.6 ± 0.5 |
|
|
|
|||
| RUN1241 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-6_1 |
|
3.2 ± 0.9 |
|
|
|
|||