| 计算有机化合物脂水分配系数的新方法 |
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| 引用本文： | 王任小,傅瑛,来鲁华.计算有机化合物脂水分配系数的新方法[J].物理化学学报,1997,13(1):1-4. |
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| 作者姓名： | 王任小 傅瑛 来鲁华 |
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| 作者单位： | Institute of Physical Chemsitry,Peking University,Beijing 100871 |
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| 摘 要： |
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| 关 键 词： | 脂水分配系数 原子加和法 修正项 XLOGP |
| 收稿时间： | 1996-10-08 |
| 修稿时间： | 1996-11-04 |
A New Method for Calculating Partition Coefficients of Organic Compounds |
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| Wang Ren-Xiao,Fu Ying,Lai Lu-Hua.A New Method for Calculating Partition Coefficients of Organic Compounds[J].Acta Physico-Chimica Sinica,1997,13(1):1-4. |
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| Authors: | Wang Ren-Xiao Fu Ying Lai Lu-Hua |
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| Institution: | Institute of Physical Chemsitry,Peking University,Beijing 100871 |
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| Abstract: | A new method is presented for the calculation of octanol/water partition coefficients. On the basis of summation of atomic contributions, our algorithm, namely; XLOGP, also incorporate correction factors into the calculation. Multivariate regression analysis was performed on a training database of 1831 organic compounds with diverse structures to give the final model. The correlation coefficients for the whole set fitting is 0.968 and the standard deviation is 0.37. The result shows that our model is accurate enough for logP estimation in QSAR studies. Compared to other similar approaches, our method gives better results and is more convenient to use. |
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| Keywords: | Partition coefficient Atomic contribution Correction factor XLOGP |
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