January 12, 2026 Dataset Open Access

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

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{"conceptdoi":"10.25592/uhhfdm.18236","conceptrecid":"18236","created":"2026-04-21T12:41:22.649228+00:00","doi":"10.25592/uhhfdm.18601","id":18601,"links":{"badge":"https://www.fdr.uni-hamburg.de/badge/doi/10.25592/uhhfdm.18601.svg","conceptbadge":"https://www.fdr.uni-hamburg.de/badge/doi/10.25592/uhhfdm.18236.svg","conceptdoi":"http://doi.org/10.25592/uhhfdm.18236","doi":"http://doi.org/10.25592/uhhfdm.18601"},"metadata":{"access_right":"open","access_right_category":"success","communities":[{"id":"uhh"}],"creators":[{"affiliation":"University of Hamburg, ZBH - Center for Bioinformatics, Albert-Einstein-Ring 8-10, 22761 Hamburg, Germany","name":"Pletzer-Zelgert, Jonathan","orcid":"0009-0000-5545-7129"},{"affiliation":"Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, 4070 Basel, Switzerland","name":"Kuhn, Bernd","orcid":"0000-0002-4301-562X"},{"affiliation":"University of Hamburg, ZBH - Center for Bioinformatics, Albert-Einstein-Ring 8-10, 22761 Hamburg, Germany","name":"Rarey, Matthias","orcid":"0000-0002-9553-6531"}],"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>","doi":"10.25592/uhhfdm.18601","language":"eng","license":{"id":"CC-BY-4.0"},"publication_date":"2026-01-12","related_identifiers":[{"identifier":"10.25592/uhhfdm.18236","relation":"isVersionOf","scheme":"doi"}],"relations":{"version":[{"count":3,"index":2,"is_last":true,"last_child":{"pid_type":"recid","pid_value":"18601"},"parent":{"pid_type":"recid","pid_value":"18236"}}]},"resource_type":{"title":"Dataset","type":"dataset"},"title":"Supporting Information Data for the Publication \"Predicting Ligand Binding Modes by Scaffold-Guided Structure Refinement\"","version":"1.2.0"},"owners":[879],"revision":1,"updated":"2026-04-21T12:41:22.913495+00:00"}