| Compound ID | LUO-POS-e1dab717-7 |
| ΔG / kcal M-1 | −8.6 ± 0.7 |
| pIC50 | 6.3 ± 0.5 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2002 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-7_1 |
|
−4.4 ± 0.7 |
|
|
|
|||
| RUN2010 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-7_1 |
|
−1.9 ± 0.7 |
|
|
|
|||
| RUN2008 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-7_1 |
|
−1.6 ± 0.7 |
|
|
|
|||
| RUN2005 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-7_1 |
|
−0.4 ± 0.6 |
|
|
|
|||
| RUN2004 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-7_2 |
|
0.1 ± 0.8 |
|
|
|
|||
| RUN2001 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-7_1 |
|
0.8 ± 0.8 |
|
|
|
|||
| RUN2012 | MAT-POS-c7726e07-5_1 |
|
LUO-POS-e1dab717-7_2 |
|
3.5 ± 0.5 |
|
|
|
|||