Improved building up a model of toxicity towards Pimephales promelas by the Monte Carlo method

Alla P. Toropova, Andrey A. Toropov, Maria Raskova, Ivan Raska

Research output: Contribution to journalArticlepeer-review

Abstract

By optimization of so-called correlation weights of attributes of simplified molecular input-line entry system (SMILES) quantitative structure – activity relationships (QSAR) for toxicity towards Pimephales promelas are established. A new SMILES attribute has been utilized in this work. This attribute is a molecular descriptor, which reflects (i) presence of different kinds of bonds (double, triple, and stereo chemical bonds); (ii) presence of nitrogen, oxygen, sulphur, and phosphorus atoms; and (iii) presence of fluorine, chlorine, bromine, and iodine atoms. The statistical characteristics of the best model are the following: n = 226, r2 = 0.7630, RMSE = 0.654 (training set); n = 114, r2 = 0.7024, RMSE = 0.766 (calibration set); n = 226, r2 = 0.6292, RMSE = 0.870 (validation set). A new criterion to select a preferable split into the training and validation sets are suggested and discussed.

Original languageEnglish
Pages (from-to)278-285
Number of pages8
JournalEnvironmental Toxicology and Pharmacology
Volume48
DOIs
Publication statusPublished - Dec 1 2016

Keywords

  • CORAL software
  • Monte carlo method
  • Pimephales promelas
  • QSAR
  • Toxicity

ASJC Scopus subject areas

  • Toxicology
  • Pharmacology
  • Health, Toxicology and Mutagenesis

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