DESIGN OF MOLECULES FROM QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP MODELS .2. DERIVATION AND PROOF OF INFORMATION-TRANSFER RELATING EQUATIONS

被引：33

作者：

HALL, LH

KIER, LB

FRAZER, JW

机构：

[1] VIRGINIA COMMONWEALTH UNIV,SCH PHARM,RICHMOND,VA 23298

[2] STERLING WINTHROP RES INST,PHARMACEUT RES DIV,MALVERN,PA 19355

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1993年 / 33卷 / 01期

关键词：

D O I：

10.1021/ci00011a022

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The second paper in this series presents the derivation and proof of the interconversion equations between graph path counts and vertex degree counts. These relations are first presented in a conceptual manner based on the inspection of information observed for acyclic graphs. Then these equations are derived in a more formal manner, first for acyclic systems and then for cyclic graphs. General relationships are also developed between edge-type counts and the counts of paths of length one and paths of length two and also between degree counts and edge-type counts. These developments provide the foundation for relationships between graph characteristics, obtained from molecular connectivity chi indexes and kappa shape indexes and graph primitives, which are the basis for graph construction.

引用

页码：148 / 152

页数：5

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HALL, LH ;

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