QSPR modeling of complex stability by optimization of correlation weights of the hydrogen bond index and the local graph invariants

A. A. Toropov, A. P. Toropova

Research output: Contribution to journalArticle

Abstract

The hydrogen bond index (HBI) is the global invariant of a molecular graph and equals the number of vertices representing hydrogen and nitrogen atoms. This index was considered a measure of the capability of a complex to form hydrogen bonds. Optimization of the correlation weights of the HBI and local graph invariants was used for the QSPR modeling of the stability of 110 biometal M2+ complexes with α-amino acids and phosphate derivatives of adenosine. The statistical parameters of the best model are n = 55. r = 0.9921, s = 0.279, and F = 3328 (learning sample) and n = 55, r = 99.35, s = 0.248, and F = 4027 (control sample).

Original languageEnglish
Pages (from-to)877-880
Number of pages4
JournalRussian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
Volume28
Issue number12
DOIs
Publication statusPublished - Dec 2002

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Hydrogen bonds
Trace Elements
Adenosine
Amino acids
Hydrogen
Phosphates
Nitrogen
Derivatives
Amino Acids
Atoms

ASJC Scopus subject areas

  • Inorganic Chemistry

Cite this

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