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How do I sample conformations of flexible rings in docked ligands, for example, a “chair-boat” transition?

April 26, 2017conformations docked flexible ligands Rings sample

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How do I sample conformations of flexible rings in docked ligands, for example, a “chair-boat” transition?

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Find your docking project file ( yourDockingProjectName.tab ) and set the ringFlexibilityLevel to 1 or 2. In GUI, this parameter can be reset in the “Docking Preferences” dialog. It is called “Flexible ring sampling level”.