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dc.contributor.authorSuzuki, Masakija
dc.contributor.authorNagamochi, Hiroshija
dc.contributor.authorAkutsu, Tatsuyaja
dc.contributor.alternative永持, 仁ja
dc.date.accessioned2014-07-04T06:01:10Z-
dc.date.available2014-07-04T06:01:10Z-
dc.date.issued2014-05-30-
dc.identifier.issn1758-2946ja
dc.identifier.urihttp://hdl.handle.net/2433/188897-
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.format.mimetypeapplication/pdfja
dc.language.isoengja
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 (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited.-
dc.subjectChemical graphsja
dc.subjectEnumerationja
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
dc.identifier.volume6ja
dc.relation.doi10.1186/1758-2946-6-31ja
dc.textversionpublisherja
dc.identifier.artnum31ja
dc.identifier.pmid24955135-
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