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
收藏
页码:170 / 177
页数:8
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