QSAR modelling toxicity toward rats of inorganic substances by means of CORAL

Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati, Giuseppina Gini

Research output: Contribution to journalArticlepeer-review

Abstract

CORAL ('CORrelation And Logic') is freeware available on the Internet www.insilico.eu/coral The aim of this program is to establish a correlation between an endpoint and descriptors calculated with a simplified molecular input line entry system (SMILES). Three models calculated by CORAL for toxicity towards rat (-pLD50) of inorganic substances (three random splits) have shown that CORAL could be a good tool to model this endpoint. The average statistical characteristics for the CORAL models are the following: n=38, r 2=0.8461, q2=0.8298, s=0.273, F=198 (subtraining set); n=37, r2=0.8144, s=0.322, F=154 (calibration set); and n=10, r 2=0.8004, Rm (test) 2 = 0.7815, s=0.240, F=32 (validation set).

Original languageEnglish
Pages (from-to)75-85
Number of pages11
JournalCentral European Journal of Chemistry
Volume9
Issue number1
DOIs
Publication statusPublished - 2011

Keywords

  • Balance of correlation
  • Inorganic substance
  • QSAR
  • Rat toxicity
  • SMILES

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Chemistry

Fingerprint Dive into the research topics of 'QSAR modelling toxicity toward rats of inorganic substances by means of CORAL'. Together they form a unique fingerprint.

Cite this