原子与分子物理学报2012，Vol.29Issue(5)：777-782,6.DOI:10.3969/j.issn.1000-0364.2012.05.004
苯并噁嗪酮衍生物类抗艾滋病药物3D-QSAR研究
Quantitative structure activity relationship studies of benzoxazinone of anti-HIV drug using new 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 36 anti-HIV drugs as benzoxazinone derivatives. Here one quantitative structure activity relationship (QSAR) model was built by 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 coefficient of established PLS model (Rcum ), leave-one-out cross-validation (Qcv ), predicted values versus experimental ones of external samples (Qext) were 0. 906, 0. 865, 0. 815 . The results indicated that QSAR model had both favorable estimation stability and good prediction capabilities. Satisfactory results showed that 3D-HoVAIF could preferably express information related to biological activity of benzoxazinone derivatives.关键词
三维全息原子场作用矢量/抗艾滋病药物/定量构效关系Key words
three-dimensional holographic vector of atomic interaction field (3D-HoVAIF), anti-HIV分类
化学化工引用本文复制引用
仝建波,王平,车挺,程芳玲..苯并噁嗪酮衍生物类抗艾滋病药物3D-QSAR研究[J].原子与分子物理学报,2012,29(5):777-782,6.基金项目
国家自然科学基金(21275094) （21275094）
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(12JK0629) （12JK0629）
榆林市科技计划项目 （）
陕西科技大学研究生创新基金 （）
