文章摘要
李燕,王永华,张述伟.核偏最小二乘法及其在P-glycoprotein抑制剂设计中应用[J].,2008,(5):636-640
核偏最小二乘法及其在P-glycoprotein抑制剂设计中应用
Kernel partial least squares method and its applications for flavonoids as P-glycoprotein inhibitors
  
DOI:10.7511/dllgxb200805003
中文关键词: 核偏最小二乘  QSAR  P-glycoprotein  抑制剂
英文关键词: kernel partial least squares  QSAR  P-glycoprotein  inhibitor
基金项目:大连理工大学博士科研启动基金资助项目(2006);大连理工大学青年教师培养基金资助项目(2007).
作者单位
李燕,王永华,张述伟  
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中文摘要:
      介绍了一个新的基于优化推导出的核偏最小二乘 kernel partial least squares,\{K-PLS \}的算法原理和实现步骤,并且给出了利用K-PLS法构建P-糖蛋白 P-glycoprotein,\{P-gp \}黄酮类抑制剂的定量构效关系 QSAR 模型.利用该方法结合几个简单的分子拓扑参数,构建了具有高准确率的预测模型.该模型将有助于P-gp黄酮类抑制剂的虚拟筛选和理性设计.结果证明K-PLS是一个十分稳定可靠的方法,将会在化学计量学领域得到较好的应用和推广.
英文摘要:
      A novel derivation based on optimization for the kernel partial least squares (K-PLS) algorithm is provided. Using the K-PLS method, a quantitative structure-activity relationship (QSAR) model for flavonoid derivatives as P-glycoprotein (P-gp) inhibitors is built. The model exhibits high-accuracy by means of this method using several simple molecular topological parameters. The QSAR model for flavonoids will be helpful in screening and design of new P-gp inhibitors. The accuracy and efficiency of the QSAR model indicate that the K-PLS method will obtain more popularity and success for chemometrics applications.
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