QSPR modeling of the half-wave potentials of benzoxazines by optimal descriptors calculated with the SMILES

Andrey Toropov, Karel Nesmerak, Ivan Raska, Karel Waisser, Karel Palat

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

Optimal descriptors calculated with Simplified Molecular Input Line Entry System (SMILES) notation have been used in quantitative structure-property relationships (QSPR) modeling electrochemical half-wave potential of benzoxazine derivatives by one-variable correlations.

Original languageEnglish
Pages (from-to)434-437
Number of pages4
JournalComputational Biology and Chemistry
Volume30
Issue number6
DOIs
Publication statusPublished - Dec 2006

Fingerprint

Benzoxazines
Quantitative Structure-Activity Relationship
entry
Notation
Descriptors
coding
Derivatives
Derivative
Line
Modeling
Relationships

Keywords

  • Half-wave potential of benzoxazines
  • Optimal descriptor
  • QSPR
  • SMILES

ASJC Scopus subject areas

  • Biochemistry
  • Structural Biology
  • Analytical Chemistry
  • Physical and Theoretical Chemistry

Cite this

QSPR modeling of the half-wave potentials of benzoxazines by optimal descriptors calculated with the SMILES. / Toropov, Andrey; Nesmerak, Karel; Raska, Ivan; Waisser, Karel; Palat, Karel.

In: Computational Biology and Chemistry, Vol. 30, No. 6, 12.2006, p. 434-437.

Research output: Contribution to journalArticle

Toropov, Andrey ; Nesmerak, Karel ; Raska, Ivan ; Waisser, Karel ; Palat, Karel. / QSPR modeling of the half-wave potentials of benzoxazines by optimal descriptors calculated with the SMILES. In: Computational Biology and Chemistry. 2006 ; Vol. 30, No. 6. pp. 434-437.
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