Journal of Mathematical Chemistry

, Volume 54, Issue 3, pp 698–706 | Cite as

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

  • Natalia Sizochenko
  • Victor Kuz’min
  • Liudmila Ognichenko
  • Jerzy Leszczynski
Original Paper

Abstract

Rational approach towards the QSAR/QSPR modeling requires the selection of descriptors to be computationally efficient and physically and chemically meaningful. However, fullerenes and their derivatives represent challenging compounds in terms of QSPR modeling and there is a lack of efficient and comprehensible descriptors for them. Based on existing informational field model and simplex representation of molecular structure approach, an outline of descriptoral representation for fullerenes was developed. Solubility of fullerene derivatives was chosen as target property for the estimation of descriptors’ efficacy. Developed model provides well-defined physical meanings and obtained results are interpreted in terms of basic molecular properties.

Keywords

QSAR Molecular descriptors Simplex Informational field Fullerenes Solubility 

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Copyright information

© Springer International Publishing Switzerland 2015

Authors and Affiliations

  • Natalia Sizochenko
    • 1
    • 2
  • Victor Kuz’min
    • 2
    • 3
  • Liudmila Ognichenko
    • 3
  • Jerzy Leszczynski
    • 1
  1. 1.Department of Chemistry and Biochemistry, Interdisciplinary Center for NanotoxicityJackson State UniversityJacksonUSA
  2. 2.Department of ChemistryOdessa I. I. Mechnikov National UniversityOdessaUkraine
  3. 3.A.V. Bogatsky Phys.-Chem. Institute NAS of UkraineOdessaUkraine

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