Supporting Information Data for the Publication "Predicting Ligand Binding Modes by Scaffold-Guided Structure Refinement"

2026-07-14T08:29:20Z https://www.fdr.uni-hamburg.de/oai2d

oai:fdr.uni-hamburg.de:18601 2026-07-01T17:22:26Z user-uhh

true 3.1 UHH.FDR 10.25592/uhhfdm.18601 Pletzer-Zelgert, Jonathan 0009-0000-5545-7129 University of Hamburg, ZBH - Center for Bioinformatics, Albert-Einstein-Ring 8-10, 22761 Hamburg, Germany Rarey, Matthias 0000-0002-9553-6531 University of Hamburg, ZBH - Center for Bioinformatics, Albert-Einstein-Ring 8-10, 22761 Hamburg, Germany Kuhn, Bernd 0000-0002-4301-562X Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, 4070 Basel, Switzerland Supporting Information Data for the Publication "Predicting Ligand Binding Modes by Scaffold-Guided Structure Refinement" Universität Hamburg 2026 2026-01-12 en https://www.fdr.uni-hamburg.de/record/oai:fdr.uni-hamburg.de:18601 10.25592/uhhfdm.18236 1.2.0 Creative Commons Attribution 4.0 International Open Access This dataset is part of the supporting information for the publication "Predicting Ligand Binding Modes by Scaffold-Guided Structure Refinement" by Pletzer-Zelgert et.al. 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: • Initial models used as input (One for FABP4 and ADCY10, Five for PDE10). • One file containing all series ligands in the SDF format. • One txt file containing ligand names, ligand SMILES and measured activities. • One csv file containing all information from the evaluation. • One subdirectory containing the successfully identified model as a pdb file containing the protein, an SD file containing the docked ligand poses, as well as one Mol2 file containing the representative scaffold for the cluster.