Supporting Information Data for the Publication "Predicting Ligand Binding Modes by Scaffold-Guided Structure Refinement"
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https://www.fdr.uni-hamburg.de/record/18236
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资源简介：
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:<br>
• Initial models used as input (One for FABP4 and ADCY10, Five for PDE10).<br>
• One file containing all series ligands in the SDF format.<br>
• One txt file containing ligand names, ligand SMILES and measured activities.<br>
• One csv file containing all information from the evaluation.<br>
• One subdirectory containing the successfully identified model as a pdb file containing<br>
the protein, an SD file containing the docked ligand poses, as well as one Mol2 file<br>
containing the representative scaffold for the cluster.
提供机构：
Universität Hamburg
创建时间：
2026-01-12
