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

[1]

Amat L, 1997, J COMPUT CHEM, V18, P2023, DOI 10.1002/(SICI)1096-987X(199712)18:16<2023::AID-JCC7>3.0.CO

[2]

2-N

[3]

Amat L, 1999, J COMPUT CHEM, V20, P911, DOI 10.1002/(SICI)1096-987X(19990715)20:9<911::AID-JCC2>3.0.CO

[4]

2-O

[5]

[Anonymous], 1992, MOL ENG, DOI DOI 10.1007/BF00999522

[6]

[Anonymous], NUMERICAL TAXONOMY P

[7]

[Anonymous], ADV MOLEC SIMIL

[8]

BESALU E, 1995, TOP CURR CHEM, V173, P31

[9] On quantum molecular similarity measures (QMSM) and indices (QMSI) [J].

Carbo, R ;

Besalu, E ;

Amat, L ;

Fradera, X .

JOURNAL OF MATHEMATICAL CHEMISTRY, 1996, 19 (01) :47-56

[10] Molecular quantum similarity: Theoretical framework, ordering principles, and visualization techniques [J].

Carbo, R ;

Calabuig, B ;

Vera, L ;

Besalu, E .

ADVANCES IN QUANTUM CHEMISTRY, VOL 25, 1994, 25 :253-313

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