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Second Edition, 2009."},{"issue":"5","key":"10.1016\/j.bioorg.2024.107761_b0315","doi-asserted-by":"crossref","first-page":"905","DOI":"10.1038\/nprot.2016.051","article-title":"Computational protein-ligand docking and virtual drug screening with the AutoDock suite","volume":"11","author":"Forli","year":"2016","journal-title":"Nat. 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