| Compound ID | EDJ-MED-4138fde9-3 |
| ΔG / kcal M-1 | −6.3 ± 0.6 |
| pIC50 | 4.6 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1954 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-3_1 |
|
−1.8 ± 0.6 |
|
|
|
|||
| RUN1955 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-3_1 |
|
1.1 ± 0.6 |
|
|
|
|||
| RUN1953 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-3_1 |
|
2.7 ± 0.9 |
|
|
|
|||
| RUN1952 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-3_1 |
|
3.1 ± 0.7 |
|
|
|
|||
| RUN1958 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-3_2 |
|
10.0 ± 0.9 |
|
|
|
|||
| RUN1956 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-3_2 |
|
11.1 ± 0.9 |
|
|
|
|||