NEURAL NETWORK CLASSIFICATION OF INDUCTIVE AND RESONANCE EFFECTS OF SUBSTITUENTS

被引：16

作者：

KVASNICKA, V

SKLENAK, S

POSPICHAL, J

机构：

[1] Department of Mathematics, Faculty of Chemical Technology, Slovak Technical University

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1993年 / 115卷 / 04期

关键词：

D O I：

10.1021/ja00057a039

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

An application of feed-forward neural networks adapted by back-propagation strategy to classification of inductive and resonance effects of functional groups is described. The descriptors of functional groups, forming the input information to the neural network, are determined as numbers of times certain subgraphs (with evaluated vertices and edges) appear in the functional group under study. The bidden activities are used for cluster analysis of functional groups.

引用

页码：1495 / 1500

页数：6

共 31 条

[11] HEHRE WJ, 1976, PROG PHYS ORG CHEM, V12, P159
[12] RESIDUAL ELECTRONEGATIVITY - AN EMPIRICAL QUANTIFICATION OF POLAR INFLUENCES AND ITS APPLICATION TO THE PROTON AFFINITY OF AMINES
HUTCHINGS, MG
GASTEIGER, J
[J]. TETRAHEDRON LETTERS, 1983, 24 (25) : 2541 - 2544
[13] INGOLD CK, 1969, STRUCTURE MECHANISM
[14] KOCA J, 1989, SYNTHON MODEL ORGANI
[15] GRAPH-THEORY OF SYNTHONS
KVASNICKA, V
POSPICHAL, J
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1990, 38 (02) : 253 - 278
[16] KVASNICKA V, 1991, J MOL STRUC-THEOCHEM, V81, P227, DOI 10.1016/0166-1280(91)85103-E
[17] AN APPLICATION OF NEURAL NETWORKS IN CHEMISTRY - PREDICTION OF C-13 NMR CHEMICAL-SHIFTS
KVASNICKA, V
[J]. JOURNAL OF MATHEMATICAL CHEMISTRY, 1991, 6 (01) : 63 - 76
[18] KVASNICKA V, IN PRESS J MOL STRUC
[19] KVASNICKA V, 1990, CHEM PAP, V44, P19
[20] LUCE HH, 1990, TETRAHEDRON COMPUT M, V3, P143

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