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一种获得自由威尔逊模型近似解的简单方法。

A simple method to obtain an approximate solution of the Free-Wilson model.

作者信息

Rösner T, Franke R, Kühne R

出版信息

Pharmazie. 1978 Apr;33(4):226-8.

PMID:674320
Abstract

A method is proposed which yields an approximate solution of the Free-Wilson model very rapidly without using a computer. Although the resulting group contributions are numerically somewhat different from the exact Free-Wilson solution they correctly reflect the relative order of the substituents with respect to their effect on biological activity within each position as well as the relative importance of different positions. Thus, the approximate results can well be used to select the most promising candidates for further synthesis and testing.

摘要

提出了一种方法,该方法无需使用计算机就能非常快速地得出自由威尔逊模型的近似解。尽管所得的基团贡献在数值上与精确的自由威尔逊解有些不同,但它们正确地反映了每个位置上取代基对生物活性影响的相对顺序以及不同位置的相对重要性。因此,这些近似结果可很好地用于选择最有前景的候选物进行进一步的合成和测试。

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