Featured Dataset
molecular dock
Structures of 13(S)-HOTrE (PubChem, https://pubchem.ncbi.nlm.nih.gov/), MMP9, and COX-2 (PDB database, <a href="https:
File Size9.2 MB
Data TypeDataset
Published2026
Licensecc-by-4.0
Total Views13
Total Downloads119
Structures of 13(S)-HOTrE (PubChem, https://pubchem.ncbi.nlm.nih.gov/), MMP9, and COX-2 (PDB database, https://www.rcsb.org/) were prepared using PyMOL 2.1.0 and AutoDock Tools 1.5.6. Molecular docking targeting protein active sites (parameters in Table S2) was performed with AutoDock Vina 1.2.6. Binding affinities (kcal/mol) were evaluated, with more negative values indicating higher interaction stability. PyMOL and Discovery Studio 2019 were used for visualization.
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Files are hosted on the source repository. Click download to access the full dataset.
Wang, Xiuru (2026). molecular dock. https://doi.org/10.5281/zenodo.20695201