Irene Luque Ruiz

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In this paper we propose a new algorithm for subgraph isomorphism based on the representation of molecular structures as colored graphs and the representation of these graphs as vectors in n-dimensional spaces. The presented process that obtains all maximum common substructures is based on the solution of a constraint satisfaction problem defined as the(More)
In this paper we propose a new method based on measurements of the structural similarity for the clustering of chemical databases. The proposed method allows the dynamic adjustment of the size and number of cells or clusters in which the database is classified. Classification is carried out using measurements of structural similarity obtained from the(More)
The structural characteristics of a molecule, namely size, bond type and number, cycles, shape, and functional groups, will largely determine its physicochemical properties and biological activity. Extraction of data such as the complete structural information of a molecule's ring system is complex (NP-complete) and has traditionally involved high(More)
With a view to reducing the computational cost of extracting all the cycles from complex graphs, the authors have examined the viability here of parallel processing. Based on the cyclical conjunction operator, which uses an iterative process to extract every cycle from a graph, a study was performed of the factors intervening in the parallelization of this(More)
— The improvement on the QSAR prediction of the trans-stilbenes affinity for the β-amyloid peptide (employed for detecting the Alzheimer disease) achieved by means of using approximate similarity measurement is presented in this work. A wide spectrum of similarity methods is described, and results obtained by approximate similarity are compared with those(More)
A QSAR model for predicting the blood brain barrier permeability (BBBP) in a large and heterogeneous variety of compounds (136 compounds) has been developed using approximate similarity (AS) matrices as predictors and PLS as multivariate regression technique. AS values fuse information of both the isomorphic similarity and nonisomorphic dissimilarity with(More)