The effect of tightly bound water molecules on the structural interpretation of ligand-derived pharmacophore models

Abstract

The importance of the consideration of water molecules in the structural interpretation of ligand-derived pharmacophore models is explored. We compare and combine results from recently introduced methods for bound-water molecule identification in protein binding sites and ligand-superposition-based pharmacophore derivation, for the interpretation of ligand… (More)
DOI: 10.1023/B:jcam.0000030032.81753.b4

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