物理化学学报 >> 1994, Vol. 10 >> Issue (11): 963-965.doi: 10.3866/PKU.WHXB19941101

通讯    下一篇

有机化合物脂水分配系数logP 的计算

来鲁华, 王任小, 唐有祺   

  1. 北京大学物理化学研究所,北京 100871
  • 收稿日期:1994-07-12 修回日期:1994-08-31 发布日期:1994-11-15
  • 通讯作者: 来鲁华

A New Model for Calculating logP for Organic Compounds

Lai Lu-Hua, Wang Ren-Xiao, Tang You-Qi   

  1. Institute of Physical Chemistry,Peking University,Beijing 100871
  • Received:1994-07-12 Revised:1994-08-31 Published:1994-11-15
  • Contact: Lai Lu-Hua

关键词: 脂水分配系数, 片断加合法, 原子参数, 有机化合物

Abstract:

logP is an important parameter for evaluating the hydrophobicity of organic compounds and other species. It is widely used in 2D-QSAR and recently in 3D-QSAR studies. On the basis of the current fragment addition method, we proposed a new algorithm called XLOGP by introducing atomic parameters like atom accessible surfaces, van der Waals volumes and partial charges. Step-wise multiple regression on a test set of 400 organic compounds were carried out. The model was then tested by cross-validation. The final correlation coefficient for the whole data set fitting and for cross -validation is 0.982 and 0.971, respectively. This shows that the model obtained is valid both at data fitting and at prediction. Compared to other algorithm, this method can discriminate a common atom or fragment in different environment.

Key words: Patition coefficient, Fragment addition, Atom parameters, Organic compound