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2011 | 9 | 1 | 75-85
Tytuł artykułu

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

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
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). [...]
Wydawca

Czasopismo
Rocznik
Tom
9
Numer
1
Strony
75-85
Opis fizyczny
Daty
wydano
2011-02-01
online
2010-12-16
Twórcy
  • Institute of Pharmacologic Researches by Mario Negri, 20156, Milan, Italy
  • Institute of Pharmacologic Researches by Mario Negri, 20156, Milan, Italy
  • Departmen of Electronics and Information, Polytechnic Institute of Milan, 20133, Milan, Italy
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-010-0116-x
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