Predicting the genotoxicity of the nitroaromatics by the molecule hologram QSAR
Bin Wang · Acta Scientiae Circumstantiae · 2003
The molecular hologram is a kind of new molecular structure descriptor. Holographic Quantitative Structure-Activity Relationship (HQSAR) is characterized by effectiveness, fastness and predictive power and can process large set of data. In this paper the HQSAR technique is employed to investigate the mutagenic toxicity together with the application of Partial Least Squares (PLS) regression. The goodness of fit and cross validation results indicated that the model was highly predictive and robust. The external data set test further proved the highly predictive power and robustness of the resultant HQSAR model and this model can be used to predict the genotoxicity of this class of toxic organic pollutants.