Downloads: 134

Files in This Item:
File Description SizeFormat 
1758-2946-6-31.pdf1.33 MBAdobe PDFView/Open
Full metadata record
DC FieldValueLanguage
dc.contributor.authorSuzuki, Masakija
dc.contributor.authorNagamochi, Hiroshija
dc.contributor.authorAkutsu, Tatsuyaja
dc.contributor.alternative永持, 仁ja
dc.description.abstract[Background]The enumeration of chemical graphs (molecular graphs) satisfying given constraints is one of the fundamental problems in chemoinformatics and bioinformatics because it leads to a variety of useful applications including structure determination and development of novel chemical compounds. [Results]We consider the problem of enumerating chemical graphs with monocyclic structure (a graph structure that contains exactly one cycle) from a given set of feature vectors, where a feature vector represents the frequency of the prescribed paths in a chemical compound to be constructed and the set is specified by a pair of upper and lower feature vectors. To enumerate all tree-like (acyclic) chemical graphs from a given set of feature vectors, Shimizu et al. and Suzuki et al. proposed efficient branch-and-bound algorithms based on a fast tree enumeration algorithm. In this study, we devise a novel method for extending these algorithms to enumeration of chemical graphs with monocyclic structure by designing a fast algorithm for testing uniqueness. The results of computational experiments reveal that the computational efficiency of the new algorithm is as good as those for enumeration of tree-like chemical compounds.[Conclusions] We succeed in expanding the class of chemical graphs that are able to be enumerated efficiently.ja
dc.publisherChemistry Centralja
dc.rights© 2014 Suzuki et al.; licensee Chemistry Central Ltd.ja
dc.rightsThis is an Open Access article distributed under the terms of the Creative Commons Attribution License (, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited.-
dc.subjectChemical graphsja
dc.subjectMonocyclic structureja
dc.subjectFeature vectorja
dc.titleEfficient enumeration of monocyclic chemical graphs with given path frequencies.ja
dc.type.niitypeJournal Articleja
dc.identifier.jtitleJournal of cheminformaticsja
Appears in Collections:Journal Articles

Show simple item record

Export to RefWorks

Export Format: 

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.