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ZENODO
Dataset . 2026
License: CC BY
Data sources: ZENODO
ZENODO
Dataset . 2026
License: CC BY
Data sources: Datacite
ZENODO
Dataset . 2026
License: CC BY
Data sources: Datacite
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Claim

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

Research datakeyboard_double_arrow_right Dataset 06 Feb 2026Publisher:Zenodo
Authors: Hilali, Murto;

doi: 10.5281/zenodo.18500700 , 10.5281/zenodo.18500699

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.

Keywords

Molecular Docking Simulation, gnina, natural products, Drug Discovery, alpha-Glucosidases, virtual screening

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    popularity
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    influence
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average