Experimental studies of the universal chemical key (UCK) algorithm on the NCI database of chemical compounds

Author

Grossman, Robert ; Hamelberg, Donald ; Kasturi, Pavan ; Liu, Bing

Author_Institution

Lab. for Adv. Comput., Illinois Univ., Chicago, IL, USA

fYear

2003

fDate

11-14 Aug. 2003

Firstpage

244

Lastpage

250

Abstract

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.

Keywords

biochemistry; biology computing; bonds (chemical); chemistry computing; data mining; genetic algorithms; molecular biophysics; molecular configurations; organic compounds; National Cancer Institute database; atoms; chemical bonds; chemical compounds; graph vertices; molecular structure; undirected labeled graphs; universal chemical key algorithm; Cancer; Chemical compounds; Computer science; Content addressable storage; Distributed computing; Grid computing; Laboratories; Proteins; Spatial databases; Testing;

fLanguage

English

Publisher

ieee

Conference_Titel

Bioinformatics Conference, 2003. CSB 2003. Proceedings of the 2003 IEEE

Print_ISBN

0-7695-2000-6

Type

conf

DOI

10.1109/CSB.2003.1227324

Filename

1227324