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Topological modeling and QSPR based prediction of physicochemical properties of bioactive polyphenols

Abstract Molecular graph theory provides a powerful mathematical framework for representing chemical structures, where atoms and bonds are modeled as vertices and edges of a graph. Topological indices, derived from these graphs, serve as numerical descriptors capturing the structural features of mol...

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Principais autores: Abdul Hakeem, Asad Ullah, Shahid Zaman, Emad E. Mahmoud, Hijaz Ahmad, Parvez Ali, Melaku Berhe Belay
Format: Artigo
Sprog:Inglês
Udgivet: Nature Portfolio 2025-07-01
Serier:Scientific Reports
Fag:
Polyphenols
Molecular graph
Topological index
QSPR analysis
Cheminformatics
Online adgang:https://doi.org/10.1038/s41598-025-11863-5
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