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dc.contributor.author | AKUTSU, Tatsuya | en |
dc.contributor.author | NAGAMOCHI, Hiroshi | en |
dc.contributor.alternative | 阿久津, 達也 | ja |
dc.date.accessioned | 2011-11-11T05:48:43Z | - |
dc.date.available | 2011-11-11T05:48:43Z | - |
dc.date.issued | 2011-10 | - |
dc.identifier.issn | 0916-8532 | - |
dc.identifier.uri | http://hdl.handle.net/2433/149242 | - |
dc.description.abstract | 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. | en |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | IEICE(電子情報通信学会) | en |
dc.rights | (c) 2011 The Institute of Electronics, Information and Communication Engineers | en |
dc.rights | 許諾条件により本文は2012-05-01に公開 | ja |
dc.subject | chemoinformatics | en |
dc.subject | kernel method | en |
dc.subject | pre-image | en |
dc.subject | dynamic programming | en |
dc.subject | enumeration | en |
dc.subject | graph detachment | en |
dc.title | Kernel Methods for Chemical Compounds: From Classification to Design | en |
dc.type | journal article | - |
dc.type.niitype | Journal Article | - |
dc.identifier.ncid | AA10826272 | - |
dc.identifier.jtitle | IEICE Transactions on Information and Systems | en |
dc.identifier.volume | E94-D | - |
dc.identifier.issue | 10 | - |
dc.identifier.spage | 1846 | - |
dc.identifier.epage | 1853 | - |
dc.relation.doi | 10.1587/transinf.E94.D.1846 | - |
dc.textversion | publisher | - |
dc.startdate.bitstreamsavailable | 2012-05-01 | - |
dc.relation.url | http://www.jstage.jst.go.jp/article/transinf/E94.D/10/E94.D_1846/_article | - |
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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