Quantitative Structure-Biological Activity Relationships of Substituted Aromatic Compounds
Zhiliang Li · 2007
A novel molecular electronegativity-distance vector(MEDV),which has been developed according to classification of the types of non-hydrogen atoms,is used to describe the chemical structure of a series of substituted aromatic compounds.The MEDV descriptors can be calculated through a relative electronegativity and a relative distance of the substituted aromatic compounds atoms.The QSAR model of 6 variables of the substituted aromatic compounds is built by multiple linear regression(MLR) with the correlation coefficients(R) of molecular modeling being 0.970,and a new model of 5 descriptors can be obtained by stepwise multiple regression(SMR) using SPSS software with the correlation coefficient(R) of modeling being 0.964.The predicted acute toxicities of studied compounds have been proved to be consistent with the observed ones.Cross-validation of the models,which contain selected vectors,are performed by leave-one-out procedure(LOO) and the results show that the models constructed can provide estimation stability and favorable predictive ability.