PHARMACOPHORIC PATTERN-MATCHING IN FILES OF 3-DIMENSIONAL CHEMICAL STRUCTURES - USE OF SMOOTHED BOUNDED DISTANCES FOR INCOMPLETELY SPECIFIED QUERY PATTERNS

被引：16

作者：

CLARK, DE

WILLETT, P

KENNY, PW

机构：

[1] UNIV SHEFFIELD,DEPT INFORMAT STUDIES,WESTERN BANK,SHEFFIELD S10 2TN,S YORKSHIRE,ENGLAND

[2] ICI PHARMACEUT PLC,MACCLESFIELD,CHESHIRE,ENGLAND

来源：

JOURNAL OF MOLECULAR GRAPHICS | 1991年 / 9卷 / 03期

关键词：

BOUNDS SMOOTHING; DISTANCE GEOMETRY; GEOMETRIC SEARCH; PHARMACOPHORIC PATTERN MATCHING; SCREEN SEARCH; SCREENOUT; SMOOTHED BOUNDED DISTANCES;

D O I：

10.1016/0263-7855(91)80003-I

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

This paper describes a technique for increasing the screen-out of pharmacophoric pattern searches in the databases of three-dimensional chemical structures when only some of the interatomic distances in the query pattern are specified. The technique involves the application of a distance bounds-smoothing procedure to the query distances; this smoothing allows the calculation of upper and lower bounds for the unspecified distances. The bounded distances can then be used to set screens additional to those that are set to describe the distances that have been specified by the searcher. Evidence is presented to suggest that use of the technique can lead to increases in the efficiency of substructure searches for partially specified query patterns.

引用

页码：157 / 160

页数：4

共 12 条

[1] BRINT AT, 1987, J MOL GRAPHICS, V5, P49
[2] CRINGEAN JK, 1990, TETRAHEDRON COMP MET, V3, P37
[3] CRIPPEN GM, 1988, DISTANCE GEOMETRY MO, P245
[4] GUND P, 1973, P INT C COMPUTERS CH, P33
[5] HAVEL TF, 1983, B MATH BIOL, V45, P665
[6] JAKES SE, 1986, J MOL GRAPH MODEL, V4, P12
[7] JAKES SE, 1987, J MOL GRAPHICS, V5, P41
[8] LIPSCOMB KJ, 1989, ANNU REV INFORM SCI, V24, P189
[9] MARTIN YC, 1990, REV COMPUTATIONAL CH, P213
[10] 3DSEARCH - A SYSTEM FOR 3-DIMENSIONAL SUBSTRUCTURE SEARCHING
SHERIDAN, RP
NILAKANTAN, R
RUSINKO, A
BAUMAN, N
HARAKI, KS
VENKATARAGHAVAN, R
[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1989, 29 (04): : 255 - 260

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