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循环子空间回归为喹喏酮N1位构效关系建模
引用本文:孙卫国,陈德钊,陈亚秋,叶宁,胡上序.循环子空间回归为喹喏酮N1位构效关系建模[J].高等学校化学学报,1999,20(6):861-865.
作者姓名:孙卫国  陈德钊  陈亚秋  叶宁  胡上序
作者单位:浙江大学化学工程系,杭州,310027
摘    要:拟从线性泛函的角度分析循环子空间回归(CSR).CSR方法将从自变量参数矩阵和因变量向量中提取成分,循环地构造并扩张Krylov子空间,且以此作为源空间,运用最小二乘准则解得映射到因变量实空间的线性泛函.整个求解过程包容了最小二乘回归(LSR)、主成分回归(PCR)、偏最小二乘回归(PLS)以及其它中间的回归方法.然后由预报能力的强弱,从中确定最佳回归模型.本文应用CSR方法为喹喏酮N1位抗菌构效关系建模,效果良好

关 键 词:循环子空间回归  构效关系  N1喹喏酮  建模
修稿时间:1998-09-29.

Modeling with Cyclic Subspace Regression for Quantitative Structure-activity Relationships of 1-Substituted 7-[3-[(ethylamino)methy]-1-pyrrolidinyl]
SUN Wei-Guo,CHEN De-Zhao,CHEN Ya-Qiu,YE Ning,HU Shang-Xu.Modeling with Cyclic Subspace Regression for Quantitative Structure-activity Relationships of 1-Substituted 7-[3-[(ethylamino)methy]-1-pyrrolidinyl][J].Chemical Research In Chinese Universities,1999,20(6):861-865.
Authors:SUN Wei-Guo  CHEN De-Zhao  CHEN Ya-Qiu  YE Ning  HU Shang-Xu
Abstract:The cyclic subspace regression(CSR) was analyzed from the viewpoint of linear functional in the paper. By extracting components from independent variable and dependent variable parameter matrixes, CSR circularly configured and expanded Krylov subspace, and ultimately a real function was obtained which was mapped into independent variable real space according to the least square criterion. The whole solving process subsumes LSR, PCR, PLS and other medial regression algorithms. The optimal model is selected from which has the minimum predictive error and the maximum stability. By using modeling with CSR for quantitative structureactivity relationships of N1 quinolone antibacterial, preferable results were obtained.
Keywords:Cyclic subspace regression  Quantitative structureactivity relationship  N1 Quinolone antibacterial    Modeling  
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