原子与分子物理学报2012，Vol.29Issue(3)：382-386,5.DOI:10.3969/j.issn.1000-0364.2012.03.002
酰肼类抗结核病药物的3D-QSAR研究
Quantitative structure activity relationship studies of anti-tuberculosis drug using three-dimensional structure descriptors
摘要
Abstract
A newly developed three-dimensional holographic vector of atomic interaction field (3D-HoV-AIF) was used to describe the chemical structures of 115 anti-tuberculosis drugs as hydrazide derivatives. 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 a-bility gf the model was strictly analyzed by both internal and external validations. The correlation coefficients of established MLR model and PLS model (R2cum) > leave-one-out cross-validation (Q2Loo), predicted values versus experimental ones of external samples (Q2ext) were 0. 766, 0. 663, 0. 748 and 0. 733, 0. 614, 0. 715, respectively. The results indicated that QSAR models had both favorable estimation stability and good prediction capabilities. Satisfactory results showed that 3D-HoVAlF could preferably express information related to biological activity of hydrazide derivatives.关键词
三维全息原子场作用矢量/酰肼类抗结核病药物/定量构效关系Key words
three-dimensional holographic vector of atomic interaction field (SD-HoVAIF)/anti-tuber culosis drug as hydrazide derivatives/quantitative structure-activity relationship (QSAR)分类
化学化工引用本文复制引用
仝建波,陈洋,车挺,徐夏梦,程芳玲..酰肼类抗结核病药物的3D-QSAR研究[J].原子与分子物理学报,2012,29(3):382-386,5.基金项目
陕西省科技厅科技计划项目(2011K07-13) （2011K07-13）
陕西省教育厅专项科研计划(11JK0602) （11JK0602）
榆林市科技计划项目 （）
陕西科技大学研究生创新基金 （）
