The chemical structure matrix and a new formalism for the QSPR problem

被引：3
|
作者：
Smolenskii, E. A. [1 ]
机构：
[1] Russian Acad Sci, ND Zelinskii Organ Chem Inst, Moscow 119991, Russia
来源：
RUSSIAN CHEMICAL BULLETIN | 2006年 / 55卷 / 09期
关键词：
descriptors; matrix chemical structures; molecular graphs; structural vectors; structure-property relationships; topological indices;
D O I：
10.1007/s11172-006-0447-0
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The notion of the chemical structure matrix (CSM) is introduced. The columns of the CSM represent the numbers of occurrences of different sub graphs in molecular graphs and are treated as vectors in a linear space. Any topological indices and physicochemical properties can also be treated as vectors in the same linear space. The QSPR problem is formally reduced to the search for linear correlations between vectors. A simple procedure for solving the problem is proposed. A novel method for establishing QSAR is outlined.
引用
收藏
页码：1501 / 1507
页数：7
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