January 12, 2026 Dataset Open Access

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

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{"@context":"https://schema.org/","@id":"http://doi.org/10.25592/uhhfdm.18601","@type":"Dataset","creator":[{"@id":"https://orcid.org/0009-0000-5545-7129","@type":"Person","affiliation":"University of Hamburg, ZBH - Center for Bioinformatics, Albert-Einstein-Ring 8-10, 22761 Hamburg, Germany","name":"Pletzer-Zelgert, Jonathan"},{"@id":"https://orcid.org/0000-0002-4301-562X","@type":"Person","affiliation":"Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, 4070 Basel, Switzerland","name":"Kuhn, Bernd"},{"@id":"https://orcid.org/0000-0002-9553-6531","@type":"Person","affiliation":"University of Hamburg, ZBH - Center for Bioinformatics, Albert-Einstein-Ring 8-10, 22761 Hamburg, Germany","name":"Rarey, Matthias"}],"datePublished":"2026-01-12","description":"<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>","distribution":[{"@type":"DataDownload","contentUrl":"https://www.fdr.uni-hamburg.de/api/files/fed10652-441d-4695-a92f-d46426b17756/SI.zip","encodingFormat":"zip"}],"identifier":"http://doi.org/10.25592/uhhfdm.18601","inLanguage":{"@type":"Language","alternateName":"eng","name":"English"},"license":"https://creativecommons.org/licenses/by/4.0/legalcode","name":"Supporting Information Data for the Publication \"Predicting Ligand Binding Modes by Scaffold-Guided Structure Refinement\"","url":"https://www.fdr.uni-hamburg.de/record/18601","version":"1.2.0"}