THE GENERATION OF MOLECULAR-STRUCTURES FROM A GRAPH-BASED QSAR EQUATION

被引：32

作者：

KIER, LB ^{[1
]}

HALL, LH ^{[1
]}

机构：

[1] EASTERN NAZARENE COLL,DEPT CHEM,QUINCY,MA 02170

来源：

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS | 1993年 / 12卷 / 04期

关键词：

CONNECTIVITY INDEXES; MOLECULAR STRUCTURE GENERATION; PATH COUNTS; GRAPH ATOM; DEGREE COUNTS; ISONARCOTIC PC VALUES; GRAPH BASED QSAR;

D O I：

10.1002/qsar.19930120406

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

The concept of the generation of molecular structures directly from a QSAR equation using topological indices is presented. The equations relating the path counts to the graph atom degree counts is presented as a linkage in the flow of information. The multiple candidate molecules are derived from target indices using a quality QSAR equation. An example is developed to illustrate the process using molecular connectivity indices.

引用

页码：383 / 388

页数：6

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