Irene Luque Ruiz

Learn 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)
Society is changing and technological advances provide mechanisms to facilitate the development of a large number of tasks in technical, humanities, health and social areas. Nowadays, application of the improvement of people’s quality of life is generating significant interest, giving birth to systems oriented to the supervision, care and help for people in(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)
Context-aware and pervasive computing applications have increased their number during the last decade, thanks to the development of new communication and mobile technologies. These applications cover a wide spectrum of problems, sectors, scenarios, and environments that aim to build smart environments supporting many kinds of human interactions. Tourism is(More)
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(More)
The advance of mobile and wireless technologies in recent years is permitting the development of new and more complex context-aware and pervasive systems. These applications cover a wide spectrum of problems, sectors, scenarios, and environments that aim to build smart environments, such as educative innovation. In this paper we present a proposal for a(More)
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)