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1758-2946-6-31.pdf | 1.33 MB | Adobe PDF | 見る/開く |
タイトル: | Efficient enumeration of monocyclic chemical graphs with given path frequencies. |
著者: | Suzuki, Masaki Nagamochi, Hiroshi Akutsu, Tatsuya https://orcid.org/0000-0001-9763-797X (unconfirmed) |
著者名の別形: | 永持, 仁 |
キーワード: | Chemical graphs Enumeration Monocyclic structure Feature vector |
発行日: | 30-May-2014 |
出版者: | Chemistry Central |
誌名: | Journal of cheminformatics |
巻: | 6 |
論文番号: | 31 |
抄録: | [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. |
著作権等: | © 2014 Suzuki et al.; licensee Chemistry Central Ltd. 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. |
URI: | http://hdl.handle.net/2433/188897 |
DOI(出版社版): | 10.1186/1758-2946-6-31 |
PubMed ID: | 24955135 |
出現コレクション: | 学術雑誌掲載論文等 |
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