January 12, 2026 Dataset Open Access

Pletzer-Zelgert, Jonathan; Kuhn, Bernd; Rarey, Matthias

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{"DOI":"10.25592/uhhfdm.18601","abstract":"<p>This dataset is part of the supporting information for the publication&nbsp;&quot;Predicting Ligand Binding Modes by Scaffold-Guided Structure Refinement&quot; by Pletzer-Zelgert et.al.</p>\n\n<p>It contains a directory for each of the three protein targets discussed in the publication FABP4, ADCY10 and PDE10. These directories will contain the following files:<br>\n&bull; Initial models used as input (One for FABP4 and ADCY10, Five for PDE10).<br>\n&bull; One file containing all series ligands in the SDF format.<br>\n&bull; One txt file containing ligand names, ligand SMILES and measured activities.<br>\n&bull; One csv file containing all information from the evaluation.<br>\n&bull; One subdirectory containing the successfully identified model as a pdb file containing<br>\nthe protein, an SD file containing the docked ligand poses, as well as one Mol2 file<br>\ncontaining the representative scaffold for the cluster.</p>","author":[{"family":"Pletzer-Zelgert, Jonathan"},{"family":"Kuhn, Bernd"},{"family":"Rarey, Matthias"}],"id":"18601","issued":{"date-parts":[[2026,1,12]]},"language":"eng","title":"Supporting Information Data for the Publication \"Predicting Ligand Binding Modes by Scaffold-Guided Structure Refinement\"","type":"dataset","version":"1.2.0"}