SMILES-based quantitative structure-retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles

Karel Nesmerak, Andrey A. Toropov, Alla P. Toropova

Research output: Contribution to journalArticlepeer-review

Abstract

The CORAL software (http://www.insilico.eu/coral) was used to build up the Simplified Molecular Input Line Entry System-based quantitative structure-property relationship (QSPR) for the retention characteristics of 1-phenyl-5-benzylsulfanyltetrazoles. The QSPRs developed are one-variable models 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)311-317
Number of pages7
JournalStructural Chemistry
Volume25
Issue number1
DOIs
Publication statusPublished - Feb 2014

Keywords

  • CORAL software
  • QSPR
  • Retention factor
  • SMILES

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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