QSAR studies on nitrobenzene derivatives with PCA-ANN
Cui Xiu · Jisuanji yu yingyong huaxue · 2005
Quantum-chemical descriptors of thirty-five nitrobenzene derivatives were calculated using density functional theory (DFT) method with the 6-31G * basis set (B3LYP/6-31G * ).A total of 16 quantum-chemical descriptors were analyzed with PCA approach. ANNs were employed in QSAR of nitrobenzene compound.Thirty-five compounds were divided into two subsets randomly,RMS of training set and testing set is 0.095 and 0.111,respectively.The satisfactory results were obtained.