Docking and virtual screening data for natural product alternatives to alpha-glucosidase inhibitor acarbose
Abstract
This dataset contains docking and virtual screening results for the discoveryof natural product inhibitors targeting alpha-glucosidase enzymes. Targets: 2QMJ 3BAJ 5NN8 Docking was performed using GNINA. Processed outputs include: CNN_VS scores for actives and decoys Decoy molecule SMILES (output from LIDEB's Useful Decoys) Redocking validation results Docked poses for active compounds A high-similarity candidate list derived from the COCONUT database Each target's results are provided as compressed archives.
Fields of Study & Subjects
Computational Drug Discovery Methods
Natural Antidiabetic Agents Studies
Bioactive natural compounds
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 6 February 2026
- Document type
- Dataset