TY - JOUR
T1 - QSAR modelling toxicity toward rats of inorganic substances by means of CORAL
AU - Toropova, Alla P.
AU - Toropov, Andrey A.
AU - Benfenati, Emilio
AU - Gini, Giuseppina
PY - 2011
Y1 - 2011
N2 - 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).
AB - 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).
KW - Balance of correlation
KW - Inorganic substance
KW - QSAR
KW - Rat toxicity
KW - SMILES
UR - http://www.scopus.com/inward/record.url?scp=79952706393&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=79952706393&partnerID=8YFLogxK
U2 - 10.2478/s11532-010-0116-x
DO - 10.2478/s11532-010-0116-x
M3 - Article
AN - SCOPUS:79952706393
VL - 9
SP - 75
EP - 85
JO - Central European Journal of Chemistry
JF - Central European Journal of Chemistry
SN - 1895-1066
IS - 1
ER -