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

  • Research Article
  • Published:
Central European Journal of Chemistry

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, r2=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, r2=0.8004, Rm (test) 2 =0.7815, s=0.240, F=32 (validation set).

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Authors and Affiliations

  1. Institute of Pharmacologic Researches by Mario Negri, 20156, Milan, Italy

    Alla P. Toropova, Andrey A. Toropov & Emilio Benfenati

  2. Departmen of Electronics and Information, Polytechnic Institute of Milan, 20133, Milan, Italy

    Giuseppina Gini

Authors
  1. Alla P. Toropova
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  2. Andrey A. Toropov
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  3. Emilio Benfenati
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  4. Giuseppina Gini
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Correspondence to Andrey A. Toropov.

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Toropova, A.P., Toropov, A.A., Benfenati, E. et al. QSAR modelling toxicity toward rats of inorganic substances by means of CORAL. cent.eur.j.chem. 9, 75–85 (2011). https://doi.org/10.2478/s11532-010-0116-x

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  • DOI: https://doi.org/10.2478/s11532-010-0116-x

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