DEKOIS2.0 Converted Dataset (PDBQT format)

This dataset contains PDBQT-format files converted from the DEKOIS2.0 dataset for molecular docking and scoring experiments. The dataset is intended to provide ready-to-use PDBQT input files for AutoDock/Vina-style workflows. The archive contains the following directories: active/PDBQT files of active ligands. decoy/PDBQT files of decoy ligands. glide_pos/PDBQT files of Glide pose structures converted to PDBQT format. protein/PDBQT files of receptor/protein structures and associated reference ligand files when available. For virtual screening experiments, the ligand screening set should be taken from the active/ and decoy/ directories. Files in the protein/ directory are provided as receptor/reference structures and should not be counted as part of the active/decoy screening set. This is a converted/derived dataset, not the original DEKOIS2.0 release. Users should cite the original DEKOIS2.0 dataset/publication when using this converted version.