AUTOMATED CLASSIFICATION OF CANDIDATE STRUCTURES FOR COMPUTER-ASSISTED STRUCTURE ELUCIDATION

被引：21

作者：

LIPKUS, AH ^{[1
]}

MUNK, ME ^{[1
]}

机构：

[1] ARIZONA STATE UNIV, DEPT CHEM, TEMPE, AZ 85287 USA

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1988年 / 28卷 / 01期

关键词：

COMPUTER SOFTWARE - INFORMATION SCIENCE - Information Retrieval - MATHEMATICAL TECHNIQUES - Combinatorial Mathematics - ORGANIC COMPOUNDS - Structure;

D O I：

10.1021/ci00057a002

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In computer-assisted structure elucidation, a large number of candidate structures for the unknown compound can be generated. A computer program designed to aid in the recognition of significant differences between these structures is described. The goal of the program is to group the candidates into meaningful classes with a minimum of input from the user; each class is distinguished by a substructure its members have in common. A computational approach is developed based on the combinatorial problem of set covering. The program evaluates its results using an information-theoretical criterion. An application of the program to a real-world structure problem is presented.

引用

页码：9 / 18

页数：10

共 14 条

[11] CASE, A COMPUTER-MODEL OF THE STRUCTURE ELUCIDATION PROCESS [J].

SHELLEY, CA ;

MUNK, ME .

ANALYTICA CHIMICA ACTA-COMPUTER TECHNIQUES AND OPTIMIZATION, 1981, 5 (04) :507-516

[12]

SHELLEY CA, 1978, ANAL CHIM ACTA-COMP, V2, P121

[13] APPLICATIONS OF ARTIFICIAL INTELLIGENCE FOR CHEMICAL INFERENCE .30. COMPUTER-ASSISTED EXAMINATION OF CHEMICAL-COMPOUNDS FOR STRUCTURAL SIMILARITIES [J].

VARKONY, TH ;

SHILOACH, Y ;

SMITH, DH .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1979, 19 (02) :104-111

[14]

WELLS MB, 1971, ELEMENTS COMBINATORI, pCH6

← 1 2 →