陕西科技大学学报（自然科学版）2012，Vol.30Issue(6)：57-60,4.
香豆素-4-乙酰苄肼类抗结核病药物的3D-QSAR研究
QSAR studies of coumarin-4-acetic acid benzylidene hydrazides anti-tuberculosis drug using three-dimensional structure descriptors
摘要
Abstract
A newly developed three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was used to describe the chemical structures of 25 anti-tuberculosis drugs as coumarin-4-acetic acid benzylidene hydrazides. Here quantitative structure activity relationships (QSARs) model were built by multiple linear regression (MLR) and partial least square regression (PLS). The estimation stability and generalization ability of the model was strictly analyzed by both internal and external validations. The correlation coefficients of established MLR model and PLS model (Rcum), leave-one-out cross-validation (QLOO), predicted values versus experimental ones of external samples (Qext) were 0. 926, 0. 819, 0. 805 and 0. 919, 0. 828, 0. 836, respectively. The results indicated that QSAR models had both favorable estimation stability and good prediction capabilities. Satisfactory results showed that 3D-HoVAIF could preferably express information related to biological activity of hydra-zide derivatives.关键词
三维全息原子场作用矢量/香豆素-4-乙酰苄肼类抗结核病药物/定量构效关系Key words
three-dimensional holographic vector of atomic interaction field (3D-HoVAIF)/ anti-tuberculosis drug as coumarin-4-acetic acid benzylidene hydrazides/ quantitative structure-activity relationship (QSAR)分类
化学化工引用本文复制引用
仝建波,陈洋,徐夏梦,杜经武,程芳玲..香豆素-4-乙酰苄肼类抗结核病药物的3D-QSAR研究[J].陕西科技大学学报（自然科学版）,2012,30(6):57-60,4.基金项目
陕西省教育厅专项科研计划项目(12JK0629,11JK0602) （12JK0629,11JK0602）
榆林市科技计划项目 （）
国家自然科学基金项目(21275094) （21275094）
咸阳市科研计划项目(2011K09-09)(2012K06-13) （2011K09-09）
陕西科技大学研究生创新基金项目 （）
