SMILES-based QSPR model for half-wave potentials of 1-phenyl-5-benzyl- sulfanyltetrazoles using CORAL

Andrey A. Toropov, Karel Nesmerak

Research output: Contribution to journalArticle

Abstract

The CORAL software (http://www.insilico.eu/coral) was used to build up the SMILES-based quantitative structure-property relationship (QSPR) for half-wave potential of 1-phenyl-5-benzyl-sulfanyltetrazoles. The QSPR developed is one-variable model based on the optimal descriptors calculated with the Monte Carlo method. The approach has been checked with three random splits into the training and test sets. Mechanistic interpretations (structural alerts related to the endpoint) of the model are discussed.

Original languageEnglish
Pages (from-to)204-208
Number of pages5
JournalChemical Physics Letters
Volume539-540
DOIs
Publication statusPublished - Jun 29 2012

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

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