Comparison of QSAR models of anti-HIV-1 potencies based on labeled hydrogen filled graph and graph of atomic orbitals

Andrey A. Toropov, Alla P. Toropova, Igor V. Nesterov, Ozod M. Nabiev

Research output: Contribution to journalArticle

Abstract

Quantitative structure-activity relationships of anti-HIV-1 potencies of compounds, known as TIBO and HEPT derivatives, have been obtained by means of the optimization of correlation weights of local graph invariants (OCWLGI). Based on OCWLGI, Morgan-extended connectivity in labeled hydrogen-filled graph (LHFG) and in graph of atomic orbitals (GAO) have been used. The GAO may be obtained from the LHFG. Vertices in GAO are images of atomic orbitals such as the 1s1, 2p2, 3d3, etc. Comparison of the OCWLGI models of the anti-HIV-1 potencies based on LHFGs and OCWLGI models of mentioned endpoint based on the GAO has shown that the GAO models are better than the LHFG models.

Original languageEnglish
Pages (from-to)175-181
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume640
DOIs
Publication statusPublished - Nov 17 2003

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Keywords

  • Anti-HIV-1 potencies
  • Graph of atomic orbitals
  • Optimization of correlation weights of local graph invariants
  • QSAR

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

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