| New polynomial-based molecular descriptors with low degeneracy. | |
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MedLine Citation:
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PMID: 20689599 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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In this paper, we introduce a novel graph polynomial called the 'information polynomial' of a graph. This graph polynomial can be derived by using a probability distribution of the vertex set. By using the zeros of the obtained polynomial, we additionally define some novel spectral descriptors. Compared with those based on computing the ordinary characteristic polynomial of a graph, we perform a numerical study using real chemical databases. We obtain that the novel descriptors do have a high discrimination power. |
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Authors:
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Matthias Dehmer; Laurin A J Mueller; Armin Graber |
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Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't Date: 2010-07-30 |
Journal Detail:
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Title: PloS one Volume: 5 ISSN: 1932-6203 ISO Abbreviation: PLoS ONE Publication Date: 2010 |
Date Detail:
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Created Date: 2010-08-06 Completed Date: 2010-10-28 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101285081 Medline TA: PLoS One Country: United States |
Other Details:
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Languages: eng Pagination: e11393 Citation Subset: IM |
Affiliation:
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Institute for Bioinformatics and Translational Research, Private Universität für Medizinische Informatik und Technik (UMIT), Hall in Tirol, Austria. matthias.dehmer@umit.at |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Algorithms* Databases, Factual* Models, Chemical Models, Theoretical* Numerical Analysis, Computer-Assisted |
| Comments/Corrections | |
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