物理化学学报 >> 1996, Vol. 12 >> Issue (09): 845-848.doi: 10.3866/PKU.WHXB19960914

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分子相似性和取代苯酚pKa值的预测

张向东   

  1. 辽宁大学化学系,沈阳 110036
  • 收稿日期:1996-01-24 修回日期:1996-04-15 发布日期:1996-09-15
  • 通讯作者: 张向东

Molecular Similarity and Prediction of pKa for Substituted Phenols

Zhang Xiang-Dong   

  1. Department of Chemistry,Liaoning University,Shenyang 110036
  • Received:1996-01-24 Revised:1996-04-15 Published:1996-09-15
  • Contact: Zhang Xiang-Dong

关键词: 分子相似性, 神经网络, 取代苯酚

Abstract:

 A procedure is presented for the prediction of physical property of organic compound and QSAR/QSPR analysis based on the similarity indices using a back-propagation neural network. The similarity indices were calculated on a chosen set of structural descriptors by equation 1 and used to quantify the similarity or dissimilarity of organic compound. The similarity indices were also used as an input parameter of neural network. The pKa values of the 69 substituted phenols were predicted by using 32 compounds as a training set and all 69 compounds as a predicting set. The results obtained were satisfying.

Key words: Molecular similarity, Phenols, Neural network