Lukovitz I
Mol Pharmacol. 1982 Nov;22(3):725-31.
A theorem has been proved stating that the correlation coefficient calculated between two types of pharmacological potencies of series of compounds may be approximated by calculating the weighted correlation coefficient between the corresponding sets of Free-Wilsonian (de novo) group contributions. Comparison of activities of series with no common derivatives is also possible. De novo substituent constants also depend on other groups, if these emerge at the same substitution site. A simple method has been developed in order to take into account this interdependence. De novo substituent constants extracted from pharmacological potencies of phenylethylamine derivatives have been collected. Moderate but significant correlations have been demonstrated between sets of de novo substituent constants related to inhibition of uptake1, uptake2, phenyl-N-methyltransferase (PNMT), and of the pressor activity of epinephrine as well as for those extracted from potencies of substrates of PNMT. The method was compared with Zahradnik's approach. It was concluded that the existing moderate correlations between de novo group contributions are due to similar nonspecific drug-receptor interactions or transport processes.
已证明一个定理，即通过计算相应的自由威尔逊（从头算）基团贡献集之间的加权相关系数，可以近似计算一系列化合物的两种药理活性类型之间的相关系数。对于没有共同衍生物的系列活性进行比较也是可能的。从头算取代基常数也取决于其他基团，如果这些基团出现在相同的取代位点。为了考虑这种相互依赖性，已开发出一种简单的方法。已收集从苯乙胺衍生物的药理活性中提取的从头算取代基常数。已证明与摄取1、摄取2、苯基-N-甲基转移酶（PNMT）的抑制以及肾上腺素的升压活性相关的从头算取代基常数集之间存在适度但显著的相关性，以及从PNMT底物活性中提取的那些常数之间也存在相关性。将该方法与扎赫拉尼克的方法进行了比较。得出的结论是，从头算基团贡献之间现有的适度相关性是由于类似的非特异性药物-受体相互作用或转运过程。
