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dc.contributor.author | Suzuki, Masaki | en |
dc.contributor.author | Nagamochi, Hiroshi | en |
dc.contributor.author | Akutsu, Tatsuya | en |
dc.contributor.alternative | 永持, 仁 | ja |
dc.date.accessioned | 2014-07-04T06:01:10Z | - |
dc.date.available | 2014-07-04T06:01:10Z | - |
dc.date.issued | 2014-05-30 | - |
dc.identifier.issn | 1758-2946 | - |
dc.identifier.uri | http://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. | en |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Chemistry Central | en |
dc.rights | © 2014 Suzuki et al.; licensee Chemistry Central Ltd. | en |
dc.rights | This 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. | en |
dc.subject | Chemical graphs | en |
dc.subject | Enumeration | en |
dc.subject | Monocyclic structure | en |
dc.subject | Feature vector | en |
dc.title | Efficient enumeration of monocyclic chemical graphs with given path frequencies. | en |
dc.type | journal article | - |
dc.type.niitype | Journal Article | - |
dc.identifier.jtitle | Journal of cheminformatics | en |
dc.identifier.volume | 6 | - |
dc.relation.doi | 10.1186/1758-2946-6-31 | - |
dc.textversion | publisher | - |
dc.identifier.artnum | 31 | - |
dc.identifier.pmid | 24955135 | - |
dcterms.accessRights | open access | - |
出現コレクション: | 学術雑誌掲載論文等 |
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