Chemical fragment generation and clustering software

被引：85

作者：

Barnard, JM

Downs, GM

机构：

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1997年 / 37卷 / 01期

关键词：

D O I：

10.1021/ci960090k

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Barnard Chemical Information Ltd.'s software products for generation of fragment-dictionary-based chemical structure fingerprints and for hierarchical and nonhierarchical clustering of large files of structures are described.

引用

页码：141 / 142

页数：2

共 8 条

[1] CLUSTERING OF CHEMICAL STRUCTURES ON THE BASIS OF 2-DIMENSIONAL SIMILARITY MEASURES [J].

BARNARD, JM ;

DOWNS, GM .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1992, 32 (06) :644-649

[2] Use of structure Activity data to compare structure-based clustering methods and descriptors for use in compound selection [J].

Brown, RD ;

Martin, YC .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1996, 36 (03) :572-584

[3] ATOM PAIRS AS MOLECULAR-FEATURES IN STRUCTURE ACTIVITY STUDIES - DEFINITION AND APPLICATIONS [J].

CARHART, RE ;

SMITH, DH ;

VENKATARAGHAVAN, R .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1985, 25 (02) :64-73

[4] DESCRIPTION OF SEVERAL CHEMICAL-STRUCTURE FILE FORMATS USED BY COMPUTER-PROGRAMS DEVELOPED AT MOLECULAR DESIGN LIMITED [J].

DALBY, A ;

NOURSE, JG ;

HOUNSHELL, WD ;

GUSHURST, AKI ;

GRIER, DL ;

LELAND, BA ;

LAUFER, J .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1992, 32 (03) :244-255

[5] COMPUTER-STORAGE AND RETRIEVAL OF GENERIC CHEMICAL STRUCTURES IN PATENTS .9. AN ALGORITHM TO FIND THE EXTENDED SET OF SMALLEST RINGS IN STRUCTURALLY EXPLICIT GENERICS [J].

DOWNS, GM ;

GILLET, VJ ;

HOLLIDAY, JD ;

LYNCH, MF .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1989, 29 (03) :207-214

[6] EFFICIENT ALGORITHMS FOR DIVISIVE HIERARCHICAL-CLUSTERING WITH THE DIAMETER CRITERION [J].

GUENOCHE, A ;

HANSEN, P ;

JAUMARD, B .

JOURNAL OF CLASSIFICATION, 1991, 8 (01) :5-30

[7] CLUSTERING USING A SIMILARITY MEASURE BASED ON SHARED NEAR NEIGHBORS [J].

JARVIS, RA ;

PATRICK, EA .

IEEE TRANSACTIONS ON COMPUTERS, 1973, C-22 (11) :1025-1034

[8]

Murtagh F., 1985, COMPSTAT LECTURES, V4

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