Angewandte Chemie International Edition · 2007 · 62 citations · 14 references
Life SciencesBiochemistryMedicinal ChemistryDrug DesignDrug DiscoveryStructural BiologyMolecular DockingProtein DockingProtein StructureProtein-ligand DockingProtein-protein DockingStructural EnzymologyBinding Pose AnalysisDocking-based Drug DesignLigand Flexibility ModelingMolecular Docking For EnzymesProtein Flexibility ModelingProtein Side-chain FlexibilityProtein-ligand Docking In Enzyme DesignStructure-based Ligand Design
Two related inhibitors were flexibly docked into different conformers of aldose reductase. Although the overall binding topologies were roughly matched, significant deviations are observed in the subsequently determined crystal structures. Flexible redocking into the crystallographically observed protein conformers achieves, however, perfect binding-position predictions.
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