Document Detail


Representation of the molecular topology of cyclical structures by means of cycle graphs. 2. Application to clustering of chemical databases.
MedLine Citation:
PMID:  15272846     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Abstract/OtherAbstract:
The great size of chemical databases and the high computational cost required in the atom-atom comparison of molecular structures for the calculation of the similarity between two chemical compounds necessitate the proposal of new clustering models with the aim of reducing the time of recovery of a set of molecules from a database that satisfies a range of similarities with regard to a given molecule pattern. In this paper we make use of the information corresponding to the cycles existing in the structure of molecules as an approach for the classification of chemical databases. The clustering method here proposed is based on the representation of the topological structure of molecules stored in chemical databases through its corresponding cycle graph. This method presents a more appropriate behavior for others described in the bibliography in which the information corresponding to the cyclicity of the molecules is also used.
Authors:
Irene Luque Ruiz; Gonzalo Cerruela García; Miguel Angel Gómez-Nieto
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Journal of chemical information and computer sciences     Volume:  44     ISSN:  0095-2338     ISO Abbreviation:  J Chem Inf Comput Sci     Publication Date:    2004 Jul-Aug
Date Detail:
Created Date:  2004-07-26     Completed Date:  2005-12-02     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  7505012     Medline TA:  J Chem Inf Comput Sci     Country:  United States    
Other Details:
Languages:  eng     Pagination:  1383-93     Citation Subset:  -    
Affiliation:
Department of Computing and Numerical Analysis, University of Córdoba, Campus Universitario de Rabanales, Building C2, Plant 3, E-14071 Córdoba, Spain. ma1lurui@uco.es
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