Optimal molecular descriptors based on weighted path numbers

被引：70

作者：

Randic, M ^{[1
]}

Basak, SC

机构：

[1] Drake Univ, Dept Math & Comp Sci, Des Moines, IA 50311 USA

[2] Natl Inst Chem, Ljubljana, Slovenia

[3] Univ Minnesota, Nat Resources Res Inst, Ctr Water & Environm, Duluth, MN 55811 USA

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1999年 / 39卷 / 02期

关键词：

D O I：

10.1021/ci9800763

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We consider weighted path numbers as molecular descriptors for structure-property-activity studies. However, instead of using prescribed weights for paths we have optimized the weights so that the standard error in regression analysis is as small as possible. In particular we consider the bailing points of alcohols and use of weighted paths to differentiate an oxygen from a carbon atom.

引用

页码：261 / 266

页数：6

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