DESIGN OF MOLECULES FROM QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP MODELS .3. ROLE OF HIGHER-ORDER PATH COUNTS - PATH-3

被引:40
作者
HALL, LH [1 ]
DAILEY, RS [1 ]
KIER, LB [1 ]
机构
[1] VIRGINIA COMMONWEALTH UNIV,MED COLL VIRGINIA,SCH PHARM,DEPT MED CHEM,RICHMOND,VA 23298
来源
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1993年 / 33卷 / 04期
关键词
D O I
10.1021/ci00014a012
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The development of the inverse imaging process is continued here with attention given to the role of the count of paths of length 3 in molecular graphs. The relation between path counts and edge type counts is developed for paths of length 0, 1, 2, and 3. A general relation is developed among the edge type counts which places significant restrictions upon the edge types which can constitute a molecular graph. Independent equations are derived for relations among the edge types and path counts. A method for generating and validating edge type counts is presented for the nine edge types encountered in molecular graphs, including those for acyclic and cyclic molecules. These relations are applied to the generation of molecular graphs which represent molecules with molar volumes in a specified range of values as was done in part 1 using only path counts 0, 1, and 2. This development extends the inverse process to include the path 3 count.
引用
收藏
页码:598 / 603
页数:6
相关论文
共 17 条
[1]  
BASKIN II, 1989, DOKL AKAD NAUK SSSR+, V307, P613
[2]  
CARHART RE, 1987, J CHEM INF COMP SCI, V18, P108
[3]   EXHAUSTIVE GENERATION OF ORGANIC ISOMERS .1. ACYCLIC STRUCTURES [J].
CONTRERAS, ML ;
VALDIVIA, R ;
ROZAS, R .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1992, 32 (04) :323-330
[4]  
Faradzhev IA, 1978, ALGORITHMIC STUDIES, P11
[5]   DESIGN OF MOLECULES FROM QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP MODELS .2. DERIVATION AND PROOF OF INFORMATION-TRANSFER RELATING EQUATIONS [J].
HALL, LH ;
KIER, LB ;
FRAZER, JW .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1993, 33 (01) :148-152
[6]  
Harary F., 1973, GRAPHICAL ENUMERATIO
[7]   DESIGN OF MOLECULES FROM QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP MODELS .1. INFORMATION-TRANSFER BETWEEN PATH AND VERTEX DEGREE COUNTS [J].
KIER, LB ;
HALL, LH ;
FRAZER, JW .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1993, 33 (01) :143-147
[8]  
KVASNICKA V, 1990, J CHEM INF COMP SCI, V30, P105
[9]   COMPUTER PERCEPTION OF TOPOLOGICAL SYMMETRY VIA CANONICAL NUMBERING OF ATOMS [J].
RANDIC, M ;
BRISSEY, GM ;
WILKINS, CL .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1981, 21 (01) :52-59
[10]  
READ RC, 1977, J GRAPH THEOR, V1, DOI DOI 10.1002/JGT.3190010410