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

• Authors: Alla Toropova , Andrey Toropov , Emilio Benfenati , Giuseppina Gini
• Languages of publication: EN

Abstracts

EN

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). [...]

Keywords

EN

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

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2011
• Volume: 9
• Issue: 1
• Pages: 75-85

Dates

published

1 - 2 - 2011

online

16 - 12 - 2010

Contributors

author

Alla Toropova

• Institute of Pharmacologic Researches by Mario Negri, 20156, Milan, Italy

author

Andrey Toropov

• Institute of Pharmacologic Researches by Mario Negri, 20156, Milan, Italy

author

Emilio Benfenati

• Institute of Pharmacologic Researches by Mario Negri, 20156, Milan, Italy

author

Giuseppina Gini

• Departmen of Electronics and Information, Polytechnic Institute of Milan, 20133, Milan, Italy

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Identifiers

DOI

10.2478/s11532-010-0116-x