自由-威尔逊矩阵到傅里叶系数的变换

M. Holǐk, J. Halámek
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引用次数: 4

摘要

傅里叶变换被认为是一种将面向位置和取代基的变量转变为新的仅潜在相关变量的方法。对于尚未制备的化合物,有可能找到一个具有低标准误差的活性预测模型(SEP%)。通过计算概率PR来提高相关系数的检验能力,即回归仅仅是偶然的。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Transformation of a Free-Wilson Matrix into Fourier Coefficients
Fourier Transform is suggested as a way to change site and substituent oriented variables into new only latently dependent ones. It is possible to find out a model with a low standard error of prediction, SEP%, of activity for not yet prepared compounds. Testing power of the correlation coefficient is improved by calculating a probability, PR, that the regression is made only by chance.
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