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Fischer, Marcus
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article
Testing inhomogeneous solvation theory in structure-based ligand discovery
Abstract
<jats:title>Significance</jats:title><jats:p>Water molecules play a crucial role in protein–ligand binding. Calculating the energetic consequences of displacing water upon ligand binding has challenged the field for many years. Inhomogeneous solvation theory (IST) is one of the most popular methods for distinguishing favorable from unfavorable water molecules, but little controlled, prospective testing at atomic resolution has been done to evaluate the method. Here we compare molecular docking screens with and without an IST term to gauge its impact on ligand discovery. We test prospective ligand-binding predictions that include an IST term, using crystallography and direct binding.</jats:p>