Techniques for generating descriptive fingerprints in combinatorial libraries

被引：31

作者：

Downs, GM ^{[1
]}

Barnard, JM ^{[1
]}

机构：

[1] BARNARD CHEM INFORMAT LTD,SHEFFIELD S6 6BX,S YORKSHIRE,ENGLAND

来源：

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

关键词：

D O I：

10.1021/ci960091c

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

One of the problems encountered in handling computer representations of combinatorial libraries (especially ''virtual libraries'') is the extremely large number of compounds which may be covered by even quite simple libraries. This paper discusses work on the generation of structure fingerprints for the compounds in a library, which avoids the need to enumerate the compounds themselves by utilizing techniques originally developed for handling Markush structures in chemical patents.

引用

页码：59 / 61

页数：3

共 13 条

[1]

ASH S, UNPUB J CHEM INF COM

[2] COMPUTER-STORAGE AND RETRIEVAL OF GENERIC STRUCTURES IN CHEMICAL PATENTS .4. AN EXTENDED CONNECTION TABLE REPRESENTATION FOR GENERIC STRUCTURES [J].

BARNARD, JM ;

LYNCH, MF ;

WELFORD, SM .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1982, 22 (03) :160-164

[3] A COMPARISON OF DIFFERENT APPROACHES TO MARKUSH STRUCTURE HANDLING [J].

BARNARD, JM .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1991, 31 (01) :64-68

[4]

BARNARD JM, IN PRESS J CHEM INF

[5]

BARNARD JM, 1995, S ORG DIV CHEM INF 2

[6] 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

[7] 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

[8] COMPUTER-STORAGE AND RETRIEVAL OF GENERIC CHEMICAL STRUCTURES IN PATENTS .10. ASSIGNMENT AND LOGICAL BUBBLE-UP OF RING SCREENS FOR STRUCTURALLY EXPLICIT GENERICS [J].

DOWNS, GM ;

GILLET, VJ ;

HOLLIDAY, JD ;

LYNCH, MF .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1989, 29 (03) :215-224

[9]

LYNCH MF, 1996, J CHEM INF COMP SCI, V36, P93

[10] MEASURING DIVERSITY - EXPERIMENTAL-DESIGN OF COMBINATORIAL LIBRARIES FOR DRUG DISCOVERY [J].

MARTIN, EJ ;

BLANEY, JM ;

SIANI, MA ;

SPELLMEYER, DC ;

WONG, AK ;

MOOS, WH .

JOURNAL OF MEDICINAL CHEMISTRY, 1995, 38 (09) :1431-1436

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