Experimental studies of the Universal Chemical Key (UCK) algorithm on the NCI database of chemical compounds.
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.
Grossman
Robert
R
Laboratory for Advanced Computing, University of Illinois at Chicago, 60607, USA. grossman@uic.edu
Kasturi
Pavan
P
Hamelberg
Donald
D
Liu
Bing
B
D000465:Algorithms; D003628:Database Management Systems; D016208:Databases, Factual; D016247:Information Storage and Retrieval / Q000379:methods; D008956:Models, Chemical; D008958:Models, Molecular; D009316:National Institutes of Health (U.S.); D004364:Pharmaceutical Preparations / Q000737:chemistry* / Q000145:classification*; D014481:United States; D015262:Xenobiotics / Q000737:chemistry / Q000145:classification
D004364:Pharmaceutical Preparations; D015262:Xenobiotics