SMILES-based quantitative structure-property relationships for half-wave potential of N-benzylsalicylthioamides

Karel Nesmerak, Andrey A. Toropov, Alla P. Toropova, Petra Kohoutova, Karel Waisser

Research output: Contribution to journalArticle

Abstract

Optimal descriptors calculated with Simplified Molecular Input Line Entry System (SMILES) notation have been used in quantitative structure-property relationships (QSPR) of half-wave potential of N-benzylsalicylthioamides. The QSPR developed is one-variable model based on the optimal descriptors calculated with the Monte Carlo method. The approach has been checked up with three random splits into the training and test sets. Mechanistic interpretations (structural alerts related to the half-wave potential) of the model are discussed.

Original languageEnglish
Pages (from-to)111-114
Number of pages4
JournalEuropean Journal of Medicinal Chemistry
Volume67
DOIs
Publication statusPublished - 2013

Keywords

  • CORAL software
  • Half-wave potential
  • N-benzylsalicylthioamide
  • QSPR
  • SMILES

ASJC Scopus subject areas

  • Drug Discovery
  • Organic Chemistry
  • Pharmacology

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