Treffer: Reduced graphs and their applications in chemoinformatics.
Title:
Reduced graphs and their applications in chemoinformatics.
Authors:
Birchall K; Department of Chemistry, University of Sheffield, Sheffield, UK., Gillet VJ
Source:
Methods in molecular biology (Clifton, N.J.) [Methods Mol Biol] 2011; Vol. 672, pp. 197-212.
Publication Type:
Journal Article; Review
Language:
English
Journal Info:
Publisher: Humana Press Country of Publication: United States NLM ID: 9214969 Publication Model: Print Cited Medium: Internet ISSN: 1940-6029 (Electronic) Linking ISSN: 10643745 NLM ISO Abbreviation: Methods Mol Biol Subsets: MEDLINE
Imprint Name(s):
Publication: Totowa, NJ : Humana Press
Original Publication: Clifton, N.J. : Humana Press,
Original Publication: Clifton, N.J. : Humana Press,
MeSH Terms:
Substance Nomenclature:
0 (Ligands)
Entry Date(s):
Date Created: 20100915 Date Completed: 20110223 Latest Revision: 20100914
Update Code:
20250114
DOI:
10.1007/978-1-60761-839-3_8
PMID:
20838970
Database:
MEDLINE
Weitere Informationen
Reduced graphs provide summary representations of chemical structures by collapsing groups of connected atoms into single nodes while preserving the topology of the original structures. This chapter reviews the extensive work that has been carried out on reduced graphs at The University of Sheffield and includes discussion of their application to the representation and search of Markush structures in patents, the varied approaches that have been implemented for similarity searching, their use in cluster representation, the different ways in which they have been applied to extract structure-activity relationships and their use in encoding bioisosteres.