Building up QSAR model for toxicity of psychotropic drugs by the Monte Carlo method

Andrea Gissi, Andrey A. Toropov, Alla P. Toropova, Orazio Nicolotti, Angelo Carotti, Emilio Benfenati

Research output: Contribution to journalArticle

Abstract

The CORAL (CORrelation And Logic) software can be used to build up the quantitative structure-property/activity relationships (QSPR/QSAR) with optimal descriptors calculated with the simplified molecular input line entry system. We used the CORAL to build up QSAR for toxicity of psychotropic drugs (phenothiazines, antidepressants, and anxiolitics). The acute toxicity data of drugs to mouse (oral LD50, mg/kg) were taken in the literature. These values were converted into pLD50, i.e., negative decimal logarithm of the LD50 expressed in mmol/kg. The statistical quality of the models for "invisible" validation set (compounds which are not involved in building up model) is quite good.

Original languageEnglish
Pages (from-to)1067-1073
Number of pages7
JournalStructural Chemistry
Volume25
Issue number4
DOIs
Publication statusPublished - 2014

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Keywords

  • CORAL software
  • Monte Carlo method
  • Psychotropic drugs
  • QSAR
  • Toxicity

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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