| Compound ID | MAT-POS-96396902-1 |
| ΔG / kcal M-1 | −10.7 ± 0.7 |
| pIC50 | 7.8 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1203 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-96396902-1_1 |
|
−3.7 ± 0.5 |
|
|
|
|||
| RUN1202 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-96396902-1_1 |
|
−2.1 ± 0.8 |
|
|
|
|||
| RUN1206 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-96396902-1_1 |
|
−1.1 ± 0.7 |
|
|
|
|||
| RUN1204 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-96396902-1_2 |
|
−0.0 ± 0.6 |
|
|
|
|||
