QSAR Study on Toxicity of Alcohol Compounds to Tadpole of European Rana
Zheng Jingquan
Yang Haona
Peng Shiwen
Wang Lifeng
Abstract：The molecular descriptor calculation software PCLIENT was used to obtain 1 666 physicochemical parameters from 123 alcohol organic small molecule compounds.Through the correlation analysis and stepwise linear regression screening,only 14 molecular descriptors were finally reserved.Based on these 14 critical physicochemical properties,QSAR models were established to predict the toxicity of alcohol compounds to tadpole of European Rana by multiple linear regression (MLR),partial least squares regression (PLS) and support vector regression (SVR),respectively.The results showed that the independent predictive determination coefficients(Q2) for 3 models were raised from the initial values of-163.350,-0.019 and 0.686 to 0.860,0.903 and 0.936,respectively.The removal of irrelevant descriptors could significantly improve the prediction accuracy of models.Based on SVR,the fitting accuracy and prediction accuracy both were better,which indicated that the model had better generalization ability and robustness.The comparative results of predicted value and true value from SVR model showed that the screened 14 descriptors had better significance,and the model had better robustness.The method had a wide application prospect in QSAR research of toxic compounds.
Keywords：Alcohol compoundTadpole of European RanaDescriptor screeningSupport vector regressionQuantitative structure-activity relationship
Publication Date：2017-01-01
Online Publishing Date：2026-05-22(First online date of this platform, not the publication date of the document)
Pages：5( 67-71 )