物理化学学报 >> 1994, Vol. 10 >> Issue (11): 963-965.doi: 10.3866/PKU.WHXB19941101
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来鲁华, 王任小, 唐有祺
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Lai Lu-Hua, Wang Ren-Xiao, Tang You-Qi
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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
来鲁华, 王任小, 唐有祺. 有机化合物脂水分配系数logP 的计算[J]. 物理化学学报, 1994, 10(11): 963-965.
Lai Lu-Hua, Wang Ren-Xiao, Tang You-Qi. A New Model for Calculating logP for Organic Compounds[J]. Acta Phys. -Chim. Sin., 1994, 10(11): 963-965.
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http://www.whxb.pku.edu.cn/CN/Y1994/V10/I11/963
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