Introduction of simplex-informational descriptors for QSPR analysis of fullerene derivatives

DOI10.1007/S10910-015-0581-8zbMATH Open1356.92097OpenAlexW2300740274WikidataQ63284216 ScholiaQ63284216MaRDI QIDQ282175FDOQ282175

Authors: Natalia Sizochenko, Victor Kuz'min, Liudmila Ognichenko, Jerzy Leszczynski 

Publication date: 12 May 2016

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-015-0581-8

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zbMATH Keywords

simplexfullerenesinformational fieldmolecular descriptorsQSARsolubility

Mathematics Subject Classification ID

Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Cites Work

• DRAGON software: an easy approach to molecular descriptor calculations

Cited In (9)

• A Novel Topological Descriptor Based on the Expanded Wiener index: Applications to QSPR/QSAR Studies
• Software product realization for the analysis of reactivity of fullerones
• Fragmental descriptors with labeled atoms and their application in QSAR/QSPR studies
• Super face d-antimagic labeling for disjoint union of toroidal fullerenes
• Identify five kinds of simple super-secondary structures with quadratic discriminant algorithm based on the chemical shifts
• Additive InChI-based optimal descriptors: QSPR modeling of fullerene \(\text C_{60}\) solubility in organic solvents
• QSPR modeling of octanol water partition coefficient of platinum complexes by InChI-based optimal descriptors
• Estimation of the computational cost and analysis of application of fuzzy descriptors in QSAR problems
• A conceptual DFT and information-theoretic approach towards QSPR modeling in polychlorobiphenyls

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