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Removal free energies of water molecules W16 and W84 in the binding site of PDE 10a, with or without the presence of selected ligands. Unit: kcal/mol.
| W16 | W84 | |||||
|---|---|---|---|---|---|---|
| ΔG | ΔE | -TΔS | ΔG | ΔE | -TΔS | |
| with Compound 9 | 5.5 | 15.5 | −10.0 | 1.0 | 10.7 | −9.7 |
| without Compound 9 | 3.3 | 13.3 | −10.0 | −0.5 | 7.7 | −8.2 |
| with Compound 18 | 2.7 | 12.4 | −9.7 | 1.5 | 10.5 | −9.0 |
| without Compound 18 | 2.3 | 12.1 | −9.8 | 1.5 | 10.4 | −8.9 |
