QSPR modeling of octanol water partition coefficient of platinum complexes by InChI-based optimal descriptors

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

Research output: Contribution to journalArticle

Abstract

Comparison of the quantitative structure-property relationships (QSPR) based on optimal descriptors calculated with the International Chemical Identifier (InChI) and QSPR based on optimal descriptors calculated with simplified molecular input line entry system has shown that the InChI-based optimal descriptors give more accurate prediction for the logarithm of octanol/water partition coefficient of platinum complexes.

Original languageEnglish
Pages (from-to)1060-1073
Number of pages14
JournalJournal of Mathematical Chemistry
Volume46
Issue number4
DOIs
Publication statusPublished - Oct 2009

Keywords

  • InChI
  • Octanol/water partition coefficient
  • Platinum complexes
  • QSPR
  • SMILES

ASJC Scopus subject areas

  • Chemistry(all)
  • Applied Mathematics

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