Liane Saíz-urra

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The study and prediction of kinase function (kinomics) is of major importance for proteome research due to the widespread distribution of kinases. However, the prediction of protein function based on the similarity between a functionally annotated 3D template and a query structure may fail, for instance, if a similar protein structure cannot be identified.(More)
Variable selection is a procedure used to select the most important features to obtain as much information as possible from a reduced amount of features. The selection stage is crucial. The subsequent design of a quantitative structure-activity relationship (QSAR) model (regression or discriminant) would lead to poor performance if little significant(More)
Three-dimensional (3D) protein structures now frequently lack functional annotations because of the increase in the rate at which chemical structures are solved with respect to experimental knowledge of biological activity. As a result, predicting structure-function relationships for proteins is an active research field in computational chemistry and has(More)
Deoxyribonucleic acid (DNA) topoisomerases are involved in diverse cellular processes, such as replication, transcription, recombination, and chromosome segregation. Searching new compounds that inhibit both topoisomerases I and II is very important due to the deficiency of the specific inhibitors to overcome multidrug resistance (MDR). A QSAR study was(More)
Proteins 3D-QSAR is an emerging field of bioorganic chemistry. However, the large dimensions of the structures to be handled may become a bottleneck to scaling up classic QSAR problems for proteins. In this sense, truncation approach could be used as in molecular dynamic to perform timely calculations. The spherical truncation of electrostatic field with(More)
The GEometry, Topology, and Atom-Weights AssemblY (GETAWAY) approach has been applied to the study of the HIV-1 integrase inhibition of 172 compounds that belong to 11 different chemistry families. A model able to describe more than 68.5% of the variance in the experimental activity was developed with the use of the mentioned approach. In contrast, none of(More)
A QSAR study was developed, employing 2D-autocorrelation descriptors and a set of 37 naphthoquinone ester derivatives, in order to model the cytotoxicity of these compounds against oral human epidermoid carcinoma (KB). A comparison with other approaches such as the BCUT, Galvez topological charge indexes, Randić molecular profile, Geometrical, and RDF(More)
Lately, Quantitative Structure-Activity Relationship (QSAR) studies have been afar used to predict anticancer activity taking into account different molecular descriptors, statistical techniques, cell lines and data set of congeneric and non-congeneric compounds. Herein we report a QSAR study based on a TOPological Sub-structural Molecular Design(More)
Currently, bacterial diseases cause a death toll around 2 million people a year encouraging the search for new antimicrobial agents. DNA gyrase is a well-established antibacterial target consisting of two subunits, GyrA and GyrB, in a heterodimer A(2)B(2). GyrA is involved in DNA breakage and reunion and GyrB catalyzes the hydrolysis of ATP. The GyrB(More)
The Botrytis cinerea is one of the most interesting fungal pathogens. It can infect almost every plant and plant part and cause early latent infections which damage the fruit before ripening. The QSAR is an alternative method for the research of new and better fungicides against B. cinerea. This paper describes the results of applying a topological(More)