QSAR models of quail dietary toxicity based on the graph of atomic orbitals

Andrey A. Toropov, Emilio Benfenati

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

Graphs of atomic orbitals (GAOs) have been used to represent molecular structures. We describe rules to convert the labelled hydrogen-filled graphs (LHFGs) into GAOs. The GAO is one possible way of taking account of the structure of atoms (i.e., atomic orbitals, such as 1s1, 2p 2 and 3d10) for QSPR/QSAR analyses. Optimization of correlation weights of local invariants (OCWLI) of the LHFGs and the GAOs was used to obtain a method of quail dietary toxicity modelling. Statistical characteristics of the models based on the OCWLI of GAO are better than those based on the OCWLI of the LHFGs.

Original languageEnglish
Pages (from-to)1941-1943
Number of pages3
JournalBioorganic and Medicinal Chemistry Letters
Volume16
Issue number7
DOIs
Publication statusPublished - Apr 1 2006

Fingerprint

Quail
Quantitative Structure-Activity Relationship
Toxicity
Hydrogen
Weights and Measures
Statistical Models
Molecular Structure
Molecular structure
Atoms

Keywords

  • Flexible descriptor
  • Graph of atomic orbitals
  • QSAR
  • Quail dietary toxicity

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Biology
  • Organic Chemistry
  • Drug Discovery
  • Pharmaceutical Science

Cite this

QSAR models of quail dietary toxicity based on the graph of atomic orbitals. / Toropov, Andrey A.; Benfenati, Emilio.

In: Bioorganic and Medicinal Chemistry Letters, Vol. 16, No. 7, 01.04.2006, p. 1941-1943.

Research output: Contribution to journalArticle

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