Shape Theory Applied to Molecular Docking and Automatic Localization of Ligand Binding Pockets in Large Proteins
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DOI: 10.1021/acsomega.2c02227
Abstract: Automatic search of cavities and binding mode analysis between a ligand and a 3D protein receptor are challenging problems in drug design or repositioning. We propose a solution based on a shape theory theorem for… read more here.
Keywords: molecular docking; invariant coupled; ligand; theory applied ... See more keywords