有机化合物脂水分配系数logP 的计算

logP作为有机化合物流水性的量反，在定量的效关系研究中扮演了重要的角色，广泛应用于生物化学、药学以及环境科学等各领域．运用计算的方法获得10gP值由于能够弥补实验方法的不足，在药物分子设计等应用中具有重要意义．随着计算机辅助药物分子设计的发展，高精度、简便易行的IOgPi十算方法日益受到重视．logP的计算方法见诸报导的已有多种［‘－7］．这些方法各具特色，但也都分别存在一些明显的缺点．目前流行的片段加合法［‘一句的出发点是将分手划分为基本片段，每个基本片段对10gP具有特定的贡献，但实际上相同片段对10gP的影响…

A New Model for Calculating logP for Organic Compounds

logP is an importat paramter 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 algo rithm called XLOGP by introducing atomic paramters like atom accessible surfaces, van der Waals volums and partial charges. Step-wise multiple regression on a test set of 400 orgtanic 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.