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环糊精-苯衍生物包结物稳定常数的研究
  • 期刊名称：计算机与应用化学
  • 时间：0
  • 页码：2002,19(5):546-550
  • 语言：中文
  • 分类：O636.1[理学—高分子化学;理学—化学]
  • 作者机构：中国科学技术大学化学系 中国科学技术大学化学系 安徽 合肥 230026 河南职业技术师范学院化工系 河南 新乡 安徽 合肥
  • 相关基金：国家自然科学基金(29975027;20172048)
  • 相关项目：免疫算法研究
作者： 郝海玲，蔡文生，邵学广|
关键词： 免疫遗传算法, 人工神经网络, 环糊精, 稳定常数, immune genetic algorithms, artiiicial neural network, cyclodextrin, association constant
中文摘要：

建立了基于免疫遗传算法的人工神经网络结构,用于预测α-和β-环糊精与单取代或1,4-二取代苯衍生物包结物的稳定常数,其中神经网络用于建立取代苯中2个取代基的摩尔折射率R_m,疏水性参数π和Hammett常数σ与包结物稳定常数之间的QSAR模型,而免疫遗传算法则用于优化网络的权重系数。结果表明,由于免疫机制的引入使遗传算法的优化效率提高,神经网络的学习功能得到明显改善。

英文摘要：

An artificial neural network based on an immune genetic algorithm was established to predict the association constants for the inclusion complexation of α- and β-cyclodextrin with mono- or 1, 4-disubstituted benzenes. The neural network was used to construct the QSAR model of the association constants with the substituent molar refraction Rm, hydrophobic constant ir, and Hammett constant σ of the substituents in benzene derivatives, and the immune genetic algorithm was employed to optimize the weights in th...

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