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	Author	Jaume Gibert; Ernest Valveny; Horst Bunke
	Title	Graph of Words Embedding for Molecular Structure-Activity Relationship Analysis			Type	Conference Article
	Year	2010	Publication	15th Iberoamerican Congress on Pattern Recognition	Abbreviated Journal
	Volume	6419	Issue		Pages	30–37
	Keywords
	Abstract	Structure-Activity relationship analysis aims at discovering chemical activity of molecular compounds based on their structure. In this article we make use of a particular graph representation of molecules and propose a new graph embedding procedure to solve the problem of structure-activity relationship analysis. The embedding is essentially an arrangement of a molecule in the form of a vector by considering frequencies of appearing atoms and frequencies of covalent bonds between them. Results on two benchmark databases show the effectiveness of the proposed technique in terms of recognition accuracy while avoiding high operational costs in the transformation.
	Address	Sao Paulo, Brazil
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Summary Language		Original Title
	Series Editor		Series Title		Abbreviated Series Title	LNCS
	Series Volume		Series Issue		Edition
	ISSN	0302-9743	ISBN	978-3-642-16686-0	Medium
	Area		Expedition		Conference	CIARP
	Notes	DAG			Approved	no
	Call Number	DAG @ dag @ GVB2010			Serial	1462
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