| Compound ID | ALP-POS-c3a90b22-6 |
| ΔG / kcal M-1 | −14.4 ± 0.4 |
| pIC50 | 10.5 ± 0.3 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN157 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-6_2 |
|
−9.1 ± 0.6 |
|
|
|
|||
| RUN159 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-6_2 |
|
−7.2 ± 0.4 |
|
|
|
|||
| RUN160 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-6_1 |
|
0.9 ± 0.4 |
|
|
|
|||
| RUN156 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-6_1 |
|
1.1 ± 0.5 |
|
|
|
|||
| RUN158 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-6_1 |
|
1.5 ± 0.5 |
|
|
|
|||