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

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.