ATOMIC PHYSICOCHEMICAL PARAMETERS FOR 3-DIMENSIONAL STRUCTURE-DIRECTED QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS .1. PARTITION-COEFFICIENTS AS A MEASURE OF HYDROPHOBICITY
ATOMIC PHYSICOCHEMICAL PARAMETERS FOR 3-DIMENSIONAL STRUCTURE-DIRECTED QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS .1. PARTITION-COEFFICIENTS AS A MEASURE OF HYDROPHOBICITY
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DOI：
10.1002/jcc.540070419
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发表时间：
1986-08-01
影响因子：
3
通讯作者：
CRIPPEN, GM
中科院分区：
文献类型：
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作者：
GHOSE, AK;CRIPPEN, GM
我们之前展示了（A。K. Ghose和G. M. Crippen，J. Med. Chem.，28，333，1985）原子物理化学参数在三维受体定位中的必要性。在这里，我们得到更精确和广泛适用的疏水性参数。碳、氢、氧、氮、硫和卤素被分为110种原子类型。其中，90种原子类型的疏水性贡献已使用加性模型和最小二乘法从494个分子的logP（水-辛醇）值中进行了评估。标准差为0.347，相关系数为0.962，解释方差为0.908。这些原子值用于预测69种化合物的logP值。预测值的标准差为0.404，相关系数为0.896。这项工作已与更传统的方法进行了比较。
Earlier we showed (A. K. Ghose and G. M. Crippen,J. Med. Chem., 28, 333, 1985) the necessity of atomic physicochemical parameters in three‐dimensional receptor mapping. Here we derive more refined and widely applicable hydrophobicity parameters. Carbon, hydrogen, oxygen, nitrogen, sulfur, and halogens are classified into 110 atom types. Among these, the hydrophobic contributions of 90 atom types have been evaluated from the logP(water‐octanol)values of 494 molecules, using the additive model and leastsquares technique. It gave a standard deviation of 0.347, a correlation coefficient of 0.962, and an explained variance of 0.908. These atomic values were used to predict the logPvalues of 69 compounds. The predicted values showed a standard deviation of 0.404 and a correlation coefficient of 0.896. This work has been compared with more conventional approaches.