Molecular quantum similarity and the fundamentals of QSAR

被引：87
|
作者：
Besalú, E [1 ]
Gironés, X [1 ]
Amat, L [1 ]
Carbó-Dorca, R [1 ]
机构：
[1] Univ Girona, Inst Computat Chem, Girona 17071, Catalonia, Spain
来源：
ACCOUNTS OF CHEMICAL RESEARCH | 2002年 / 35卷 / 05期
关键词：
D O I：
10.1021/ar010048x
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A general overview on quantum similarity and applications to QSAR is presented. The concepts regarding quantum similarity from its theoretical foundation and consecutive development, involving mathematical formulation and similarity measures, are presented and complemented with application examples. The practical part, based on the well-known Crammer 31 steroids set, covers approximate quantum similarity calculations, molecular superposition, and statistics. In this way, the reader will find both basic general information and applicability of quantum similarity.
引用
收藏
页码：289 / 295
页数：7
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