January 12, 2026 Dataset Open Access

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

MARC21 XML Export

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    <subfield code="a">Kuhn, Bernd</subfield>
    <subfield code="u">Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, 4070 Basel, Switzerland</subfield>
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    <subfield code="u">University of Hamburg, ZBH - Center for Bioinformatics, Albert-Einstein-Ring 8-10, 22761 Hamburg, Germany</subfield>
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    <subfield code="a">&lt;p&gt;This dataset is part of the supporting information for the publication&amp;nbsp;&amp;quot;Predicting Ligand Binding Modes by Scaffold-Guided Structure Refinement&amp;quot; by Pletzer-Zelgert et.al.&lt;/p&gt;

&lt;p&gt;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:&lt;br&gt;
&amp;bull; Initial models used as input (One for FABP4 and ADCY10, Five for PDE10).&lt;br&gt;
&amp;bull; One file containing all series ligands in the SDF format.&lt;br&gt;
&amp;bull; One txt file containing ligand names, ligand SMILES and measured activities.&lt;br&gt;
&amp;bull; One csv file containing all information from the evaluation.&lt;br&gt;
&amp;bull; One subdirectory containing the successfully identified model as a pdb file containing&lt;br&gt;
the protein, an SD file containing the docked ligand poses, as well as one Mol2 file&lt;br&gt;
containing the representative scaffold for the cluster.&lt;/p&gt;</subfield>
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    <subfield code="a">Pletzer-Zelgert, Jonathan</subfield>
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