Docking and virtual screening data for natural product alternatives to alpha-glucosidase inhibitor acarbose

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.