January 12, 2026 Dataset Open Access

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

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

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.