QSPR modeling of octanol/water partition coefficient of antineoplastic agents by balance of correlations

Andrey A. Toropov, Alla P. Toropova, Ivan Raska, Emilio Benfenati

Research output: Contribution to journalArticle

Abstract

Three different splits into the subtraining set (n = 22), the set of calibration (n = 21), and the test set (n = 12) of 55 antineoplastic agents have been examined. By the correlation balance of SMILES-based optimal descriptors quite satisfactory models for the octanol/water partition coefficient have been obtained on all three splits. The correlation balance is the optimization of a one-variable model with a target function that provides both the maximal values of the correlation coefficient for the subtraining and calibration set and the minimum of the difference between the above-mentioned correlation coefficients. Thus, the calibration set is a preliminary test set.

Original languageEnglish
Pages (from-to)1639-1647
Number of pages9
JournalEuropean Journal of Medicinal Chemistry
Volume45
Issue number4
DOIs
Publication statusPublished - Apr 2010

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Keywords

  • Antineoplastic agent
  • Octanol/water partition coefficient
  • QSPR
  • SMILES

ASJC Scopus subject areas

  • Drug Discovery
  • Organic Chemistry
  • Pharmacology

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