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.本压缩包包含某学术论文计算部分的分子对接数据文件，该论文题为《用于治疗人类腹膜后脂肪肉瘤的新型IWS1抑制剂的分子对接与生物学评价》（Molecular docking and biological evaluation of a novel IWS1 inhibitor for the treatment of human retroperitoneal liposarcoma）。本次数据集分为四个部分： (1) 对接输入文件：包含配体初始结构文件（SDF）、对接输入文件（PDBQT），受体初始结构文件（PDB）、对接输入文件（PDBQT）、用于定义对接盒尺寸的PDB文件，以及分子对接计算所需的附加配置文件。 (2) 两批次未处理的对接输出文件。 (3) 重打分相关文件：包含对接构象文件（PDBQT）、用于重打分的Python脚本（PY），以及数据处理所需的输入与输出文件。 (4) 最终结果文件：包含重打分输出结果表格（CSV）、展示配体名称、分子结构及重打分排序结果的交互式表格（HTML），以及用于将CSV格式文件转换为HTML格式的Python脚本（PY）。 完整的计算流程（涵盖软件、参数与分析方法的细节）已在该论文中给出。