| Compound ID | ALP-POS-c3a90b22-2 |
| ΔG / kcal M-1 | −13.5 ± 0.3 |
| pIC50 | 9.9 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN393 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-2_1 |
|
−7.1 ± 0.3 |
|
|
|
|||
| RUN395 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-2_1 |
|
−6.6 ± 0.3 |
|
|
|
|||
| RUN400 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-2_1 |
|
−5.9 ± 0.3 |
|
|
|
|||
| RUN396 | MAT-POS-c7726e07-5_1 |
|
ALP-POS-c3a90b22-2_2 |
|
−2.0 ± 0.3 |
|
|
|
|||
