Virtual screening dataset for human IWS1 target with FDA-approved small molecule drug library

The zip file contains docking data files for the computational part of manuscript, "Molecular docking and biological evaluation of a novel IWS1 inhibitor for the treatment of human retroperitoneal liposarcoma". The data are presented in four portions: (1) Docking input files, including the ligands' initial structure files (SDF) and docking input files (PDBQT), the receptor's initial structure file (PDB), docking input file (PDBQT) and a PDB file for box dimension, and the additional configuration files for the docking calculations. (2) Unprocessed docking output files in two batches. (3) Files associated with rescoring, including the docked poses (PDBQT), Python script (PY) for rescoring and the input and output files for data processing. (4) Final results, including the spreadsheet with rescored outputs (CSV), the interactive table of ligands with their names, molecular structures, and ranking with rescored results (HTML) and the Python script (PY) for the conversion from CSV to HTML. The full computational protocol, including details of software, parameters, and analysis methods, is provided in the manuscript.