Table 1. FEP+ Calculation Resultsa.
| ligand name abbreviation | ligand name | experimental activity (μM) | experimental ΔG values | predicted ΔG values |
|---|---|---|---|---|
| PFHxA | perfluorohexanoic acid | n.d. | –1.76 | |
| PFHpA | perfluoroheptanoic acid | 1330 | –3.92 | –2.92 |
| PFOA | perfluorooctanoic acid | 300 | –4.80 | –4.22 |
| PFNA | perfluorononaic acid | 155 | –5.20 | –6.01 |
| PFDA | perfluorodecanoic acid | 84 | –5.56 | –6.26 |
| PFuDA | perfluoroundecanoic acid | 58 | –5.78 | –5.93 |
| DA | decanoic acid | 1521 | –3.84 | –3.77 |
a
Experimental activity (Kd) data taken from ref (12). Predicted ΔG values were obtained by shifting the calculated ΔΔG values by a uniform constant to minimize mean unsigned error (MUE) to experiment.