Molecular quantum similarity matrix based clustering of molecules using dendrograms

被引：30

作者：

Bultinck, P

Carbó-Dorca, R

机构：

[1] Univ Ghent, Dept Inorgan & Phys Chem, B-9000 Ghent, Belgium

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

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2003年 / 43卷 / 01期

关键词：

D O I：

10.1021/ci025602b

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new scheme for general classification of quantum objects is presented. Based on molecular quantum similarity matrices (MQSM), different algorithms are presented for generating Molecular Quantum Similarity Dendrograms (MQSD). An application of MQSD is presented for a set of steroid molecule".

引用

页码：170 / 177

页数：8

共 46 条

[41] Analyzing the triple density molecular quantum similarity measures with the INDSCAL model [J].