QSPR modelling of normal boiling points and octanol/water partition coefficient for acyclic and cyclic hydrocarbons using SMILES-based optimal descriptors

A. A. Toropov, A. P. Toropova, E. Benfenati

Research output: Contribution to journalArticlepeer-review

Abstract

Predictive quantitative structure - property relationships (QSPR) have been established for normal boiling points and octanol/water partition coefficient for acyclic and cyclic hydrocarbons using optimal descriptors calculated with simplified molecular input line entry system (SMILES). The probabilistic criteria for a rational definition of the domain of applicability of these models are discussed.

Original languageEnglish
Pages (from-to)1047-1052
Number of pages6
JournalCentral European Journal of Chemistry
Volume8
Issue number5
DOIs
Publication statusPublished - 2010

Keywords

  • Applicability domain
  • Normal boiling point
  • Octanol/water partition coefficient
  • QSPR
  • SMILES

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Chemistry

Fingerprint

Dive into the research topics of 'QSPR modelling of normal boiling points and octanol/water partition coefficient for acyclic and cyclic hydrocarbons using SMILES-based optimal descriptors'. Together they form a unique fingerprint.

Cite this