QSAR modelling of the toxicity to Tetrahymena pyriformis by balance of correlations

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

Research output: Contribution to journalArticle

Abstract

Balance of correlations is an approach to build up quantitative structure-property/activity relationships (QSPR/QSAR). This approach is based on a split into the subtraining, calibration and test sets instead of classic split into training and test sets. The function of the calibration set is the preliminary check up of the model. In other words, the calibration set is like a preliminary test set. Computational experiments (with the Monte Carlo method) have shown that the statistical characteristics of the prediction for the toxicity to Tetrahymena pyriformis (the 50% growth inhibition concentration, IGC50) based on the balance of correlations are better than the statistical characteristics of the prediction based on the classic scheme.

Original languageEnglish
Pages (from-to)821-827
Number of pages7
JournalMolecular Diversity
Volume14
Issue number4
DOIs
Publication statusPublished - Nov 2010

Keywords

  • Optimal descriptor
  • QSAR
  • SMILES
  • Tetrahymena pyriformis
  • Toxicity

ASJC Scopus subject areas

  • Molecular Biology
  • Drug Discovery
  • Information Systems
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Catalysis
  • Organic Chemistry

Fingerprint Dive into the research topics of 'QSAR modelling of the toxicity to Tetrahymena pyriformis by balance of correlations'. Together they form a unique fingerprint.

Cite this