Klopman Gilles, Zhu Hao
Department of Chemistry, Case Western Reserve University, 10900 Euclid Ave, Cleveland, Ohio 44106, USA.
Mini Rev Med Chem. 2005 Feb;5(2):127-33. doi: 10.2174/1389557053402765.
The lipophilicity of drug molecules (represented as the logarithm of the n-octanol/water partition coefficient) often strongly correlates with their pharmacological and toxic activities. It is therefore, not surprising that there is considerable interest in developing mathematical models capable to accurately predict their value for new drug candidates. In this review, current major approaches for estimating partition coefficients are described and some of their advantages and disadvantages are discussed. Recent uses of these partition coefficient algorithms in the development of membrane transport models are also discussed.
药物分子的亲脂性（以正辛醇/水分配系数的对数表示）通常与其药理活性和毒性活性密切相关。因此，开发能够准确预测新药候选物亲脂性值的数学模型引起了广泛关注，这并不奇怪。在这篇综述中，描述了当前估算分配系数的主要方法，并讨论了它们的一些优缺点。还讨论了这些分配系数算法在膜转运模型开发中的最新应用。
