| Compound ID | MAT-POS-40ad851a-2 |
| ΔG / kcal M-1 | −2.1 ± 0.8 |
| pIC50 | 1.5 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN992 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-2_2 |
|
−1.9 ± 0.9 |
|
|
|
|||
| RUN991 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-2_1 |
|
3.5 ± 0.9 |
|
|
|
|||
| RUN993 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-2_1 |
|
5.2 ± 0.8 |
|
|
|
|||
| RUN997 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-2_2 |
|
5 ± 1 |
|
|
|
|||
| RUN994 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-40ad851a-2_1 |
|
5.7 ± 1.0 |
|
|
|
|||