In silico modeling of toxicity of organic chemicals
Wei Zhou, Wei Yang, Fucheng Yu, Jun Ding, Yonghua Wang, Xia Wang, Xue Jun Xu · 2010 3rd International Congress on Image and Signal Processing · 2010
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)96hin Pimephales promela. The established in silico models have a reasonable statistical performance (R2>; 0.6 and Q2>; 0.6) for predicting the toxic compounds.