Analyzing the triple density molecular quantum similarity measures with the INDSCAL model

被引：24

作者：

Robert, D ^{[1
]}

Carbo-Dorca, R ^{[1
]}

机构：

[1] Univ Girona, Inst Computat Chem, Girona 17071, Catalonia, Spain

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1998年 / 38卷 / 04期

关键词：

D O I：

10.1021/ci970121r

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This work proposes a statistical interpretation of the Triple Density quantum similarity measures, and studies their simultaneous visualization by means of metric multidimensional scaling methods. The individual differences INDSCAL model is presented as a good mathematical tool to evidence the role of the molecule-operators. Finally, a practical example is discussed using a small set of molecules, consisting of 12 cancer chemotherapeutic agents.

引用

页码：620 / 623

页数：4

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