Experimental Studies of the Universal Chemical Key (UCK)Algorithm on the NCI Database of Chemical Compounds

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IEEE Computer Society Bioinformatics Conference (CSB'03)

Stanford, California

August 11-August 14

ISBN: 0-7695-2000-6

	ASCII Text	x
	Robert Grossman, Pavan Kasturi, Donald Hamelberg, Bing Liu, "Experimental Studies of the Universal Chemical Key (UCK)Algorithm on the NCI Database of Chemical Compounds," Computational Systems Bioinformatics Conference, International IEEE Computer Society, pp. 244, IEEE Computer Society Bioinformatics Conference (CSB'03), 2003.

	BibTex	x
	@article{ 10.1109/CSB.2003.1227324, author = {Robert Grossman and Pavan Kasturi and Donald Hamelberg and Bing Liu}, title = {Experimental Studies of the Universal Chemical Key (UCK)Algorithm on the NCI Database of Chemical Compounds}, journal ={Computational Systems Bioinformatics Conference, International IEEE Computer Society}, volume = {0}, year = {2003}, isbn = {0-7695-2000-6}, pages = {244}, doi = {http://doi.ieeecomputersociety.org/10.1109/CSB.2003.1227324}, publisher = {IEEE Computer Society}, address = {Los Alamitos, CA, USA}, }

	RefWorks Procite/RefMan/Endnote	x
	TY - CONF JO - Computational Systems Bioinformatics Conference, International IEEE Computer Society TI - Experimental Studies of the Universal Chemical Key (UCK)Algorithm on the NCI Database of Chemical Compounds SN - 0-7695-2000-6 SP EP A1 - Robert Grossman, A1 - Pavan Kasturi, A1 - Donald Hamelberg, A1 - Bing Liu, PY - 2003 KW - null VL - 0 JA - Computational Systems Bioinformatics Conference, International IEEE Computer Society ER -

Robert Grossman, University of Illinois at Chicago

Pavan Kasturi, University of Illinois at Chicago

Donald Hamelberg, University of Illinois at Chicago

Bing Liu, University of Illinois at Chicago

DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/CSB.2003.1227324

We have developed an algorithm called the Universal Chemical Key (UCK) algorithm that constructs a unique key for a molecular structure. The molecular structures are represented as undirected labeled graphs with the atoms representing the vertices of the graph and the bonds representing the edges. The algorithm was tested on 236,917 compounds obtained from the National Cancer Institute (NCI) database of chemical compounds. In this paper we present the algorithm,some examples and the experimental results on the NCI database. On the NCI database, the UCK algorithm provided distinct unique keys for chemicals with different molecular structures.

Citation:

Robert Grossman, Pavan Kasturi, Donald Hamelberg, Bing Liu, "Experimental Studies of the Universal Chemical Key (UCK)Algorithm on the NCI Database of Chemical Compounds," csb, pp.244, IEEE Computer Society Bioinformatics Conference (CSB'03), 2003

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