In Silico Modeling of Toxicity of Organic Chemicals

2010 3rd International Congress on Image and Signal Processing（2010）

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摘要

The purpose of the present study was to develop new statistically validated in silico models to predict the toxicity of organic chemicals using multiple linear regression (MLR) and principal components analysis (PCA). This model applied a diverse set of theoretical molecular descriptors for a set of 468 heterogeneous chemicals with the toxicity data of (LC50)96h in Pimephales promela. The established in silico models have a reasonable statistical performance (R2 >; 0.6 and Q2 >; 0.6) for predicting the toxic compounds.

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关键词

biochemistry,bioinformatics,biological techniques,chemistry computing,molecular biophysics,organic compounds,principal component analysis,regression analysis,toxicology,zoology,Pimephales promela,heterogeneous chemicals,in silico models,multiple linear regression,organic chemicals,principal components analysis,theoretical molecular descriptors,toxic compounds,toxicity,MLR,PCA,toxicity prediction

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