Compromise docking power evaluation of liganded crystal structures of Mpro SARS-CoV-2

A set of 406 liganded SARS-CoV-2 Mpro crystal structures originally downloaded from RCSB PBD database is provided. Ligand and protein files are processed and corrected for various types of structural errors and are provided in pdbqt and mol2 formats for immediate use in molecular docking programs AutoDock, AutoDock Vina, and PLANTS. Data are utilized in calculations of newly defined compromise docking power to monitor the performance of above-mentioned software. The provided dataset can also be used for benchmarking of other software and molecular docking protocols on liganded SARS-CoV-2 Mpro systems., Provided data set is comprised of 406 SARS-CoV-2 Mpro crystal structures (169 noncovalent and 247 covalent in pdbqt and mol2 formats) ready to use in molecular docking programs AutoDock, AutoDock Vina, and PLANTS.
The initial dataset containing 671 SARS-CoV-2 Mpro crystal structures was downloaded (10th of February 2022) from RCSB PDB database. 161 unliganded structures and two structures containing unparametrized atoms in the ligand structure (Se, Zn) were discarded from further processing. The remaining 508 crystal structures were then stripped of disordered atoms, crystal waters, ions, and cosolvents and aligned to a reference structure (PDB ID: 6wqf). Crystal structures were then split into separate files for each monomer present, and the first chain containing a ligand-protein pair was selected for further processing. The integrity of the ligand structure was validated by expressing its InChIKey, using OpenBabel 2.3.2, and comparing it with its RCSB entry. Discrepancies were record..., , # Data from: Compromise docking power evaluation of liganded crystal structures of Mpro SARS-CoV-2

A set of 406 liganded SARS-CoV-2 Mpro crystal structures originally downloaded from RCSB PBD database is provided. Ligand and protein files are processed and corrected for various types of structural errors and are provided in pdbqt and mol2 formats for immediate use in molecular docking programs AutoDock, AutoDock Vina, and PLANTS. Data are utilized in calculations of newly defined compromise docking power to monitor the performance of above-mentioned software. The provided dataset can also be used for benchmarking of other software and molecular docking protocols on liganded SARS-CoV-2 Mpro systems. 

## Description of the data and file structure

Data are provided as one archive file (zip), which contains covalent and noncovalent directories. Each of these directories contains additional directories (247 in the covalent and 169 in the noncovalent directory) denoted by the 4 symbol co...