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ファイル | 記述 | サイズ | フォーマット | |
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transinf.E94.D.1846.pdf | 458.25 kB | Adobe PDF | 見る/開く |
タイトル: | Kernel Methods for Chemical Compounds: From Classification to Design |
著者: | AKUTSU, Tatsuya https://orcid.org/0000-0001-9763-797X (unconfirmed) NAGAMOCHI, Hiroshi |
著者名の別形: | 阿久津, 達也 |
キーワード: | chemoinformatics kernel method pre-image dynamic programming enumeration graph detachment |
発行日: | Oct-2011 |
出版者: | IEICE(電子情報通信学会) |
誌名: | IEICE Transactions on Information and Systems |
巻: | E94-D |
号: | 10 |
開始ページ: | 1846 |
終了ページ: | 1853 |
抄録: | In this paper, we briefly review kernel methods for analysis of chemical compounds with focusing on the authors' works. We begin with a brief review of existing kernel functions that are used for classification of chemical compounds and prediction of their activities. Then, we focus on the pre-image problem for chemical compounds, which is to infer a chemical structure that is mapped to a given feature vector, and has a potential application to design of novel chemical compounds. In particular, we consider the pre-image problem for feature vectors consisting of frequencies of labeled paths of length at most K. We present several time complexity results that include: NP-hardness result for a general case, polynomial time algorithm for tree structured compounds with fixed K, and polynomial time algorithm for K=1 based on graph detachment. Then we review practical algorithms for the pre-image problem, which are based on enumeration of chemical structures satisfying given constraints. We also briefly review related results which include efficient enumeration of stereoisomers of tree-like chemical compounds and efficient enumeration of outerplanar graphs. |
著作権等: | (c) 2011 The Institute of Electronics, Information and Communication Engineers 許諾条件により本文は2012-05-01に公開 |
URI: | http://hdl.handle.net/2433/149242 |
DOI(出版社版): | 10.1587/transinf.E94.D.1846 |
関連リンク: | http://www.jstage.jst.go.jp/article/transinf/E94.D/10/E94.D_1846/_article |
出現コレクション: | 学術雑誌掲載論文等 |
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