Descubrimiento de fármacos basado en cribado virtual refinado con enfoques neuronales paralelos

En el campo de la medicina clínica es crucial poder determinar la seguridad y la eficacia de los fármacos actuales y además acelerar el descubrimiento de nuevos compuestos activos. Para ello se llevan a cabo ensayos de laboratorio, que son métodos muy costosos y que requieren mucho tiempo. Sin embargo, la bioinformática puede facilitar enormemente la investigación clínica para los fines mencionados, ya que proporciona la predicción de la toxicidad de los fármacos y su actividad en enfermedades nuevas, así como la evolución de los compuestos activos descubiertos en ensayos clínicos. Esto se puede lograr gracias a la disponibilidad de herramientas de bioinformática y métodos de cribado virtual por ordenador (CV) que permitan probar todas las hipótesis necesarias antes de realizar los ensayos clínicos, tales como el docking estructural, mediante el programa BINDSURF. Sin embargo, la precisión de la mayoría de los métodos de CV se ve muy restringida a causa de las limitaciones presentes en las funciones de afinidad o scoring que describen las interacciones biomoleculares, e incluso hoy en día estas incertidumbres no se conocen completamente. En este trabajo abordamos este problema, proponiendo un nuevo enfoque en el que las redes neuronales se entrenan con información relativa a bases de datos de compuestos conocidos (proteínas diana y fármacos), y se aprovecha después el método para incrementar la precisión de las predicciones de afinidad del método de CV BINDSURF.

Open business intelligence: on the importance of data quality awareness in user-friendly data mining

Citizens demand more and more data for making decisions in their daily life. Therefore, mechanisms that allow citizens to understand and analyze linked open data (LOD) in a user-friendly manner are highly required. To this aim, the concept of Open Business Intelligence (OpenBI) is introduced in this position paper. OpenBI facilitates non-expert users to (i) analyze and visualize LOD, thus generating actionable information by means of reporting, OLAP analysis, dashboards or data mining; and to (ii) share the new acquired information as LOD to be reused by anyone. One of the most challenging issues of OpenBI is related to data mining, since non-experts (as citizens) need guidance during preprocessing and application of mining algorithms due to the complexity of the mining process and the low quality of the data sources. This is even worst when dealing with LOD, not only because of the different kind of links among data, but also because of its high dimensionality. As a consequence, in this position paper we advocate that data mining for OpenBI requires data quality-aware mechanisms for guiding non-expert users in obtaining and sharing the most reliable knowledge from the available LOD.

Research-action Methodology between Computer Science and Educational Psychology: a Multidisciplinary Approach

Computer science studies possess a strong multidisciplinary aptitude since most graduates do their professional work outside of a computing environment, in close collaboration with professionals from many different areas. However, the training offered in computer science studies lacks that multidisciplinary factor, focusing more on purely technical aspects. In this paper we present a novel experience where computer studies and educational psychology find a common ground and realistic working through laboratory practices. Specifically, the work enables students of computer science education the development of diagnosis support systems, with artificial intelligence techniques, which could then be used for future educational psychologists. The applications developed by computer science students are the creation of a model for the diagnosis of pervasive developmental disorders (PDD), sometimes also commonly called the autism spectrum disorders (ASD). The complexity of this diagnosis, not only by the exclusive characteristics of every person who suffers from it, but also by the large numbers of variables involved in it, requires very strong and close interdisciplinary participation. This work demonstrates that it is possible to intervene in a curricular perspective, in the university, to promote the development of interpersonal skills. What can be shown, in this way, is a methodology for interdisciplinary practices design and a guide for monitoring and evaluation. The results are very encouraging since we obtained significant differences in academic achievement between students who attended a course using the new methodology and those who did not use it.

Perceived emotional intelligence, general intelligence and early professional success: predictive and incremental validity

Although the study of factors affecting career success has shown connections between biographical and other aspects related to ability, knowledge and personality, few studies have examined the relationship be-tween emotional intelligence and professional success at the initial career stage. When these studies were carried out, the results showed significant relationships between the dimensions of emotional intelligence (emotional self-awareness, self-regulation, social awareness or social skills) and the level of professional competence. In this paper, we analyze the relationship between perceived emotional intelligence, measured by the Trait Meta-Mood Scale (TMMS-24) questionnaire, general intelligence assessed by the Cattell factor "g" test, scale 3, and extrinsic indicators of career success, in a sample of 130 graduates at the beginning of their careers. Results from hierarchical regression analysis indicate that emotional intelligence makes a specific contribution to the prediction of salary, after controlling the general intelligence effect. The perceived emotional intelligence dimensions of TMMS repair, TMMS attention and sex show a higher correlation and make a greater contribution to professional success than general intelligence. The implications of these results for the development of socio-emotional skills among University graduates are discussed.

Towards a real-time 3D object recognition pipeline on mobile GPGPU computing platforms using low-cost RGB-D sensors

In this project, we propose the implementation of a 3D object recognition system which will be optimized to operate under demanding time constraints. The system must be robust so that objects can be recognized properly in poor light conditions and cluttered scenes with significant levels of occlusion. An important requirement must be met: the system must exhibit a reasonable performance running on a low power consumption mobile GPU computing platform (NVIDIA Jetson TK1) so that it can be integrated in mobile robotics systems, ambient intelligence or ambient assisted living applications. The acquisition system is based on the use of color and depth (RGB-D) data streams provided by low-cost 3D sensors like Microsoft Kinect or PrimeSense Carmine. The range of algorithms and applications to be implemented and integrated will be quite broad, ranging from the acquisition, outlier removal or filtering of the input data and the segmentation or characterization of regions of interest in the scene to the very object recognition and pose estimation. Furthermore, in order to validate the proposed system, we will create a 3D object dataset. It will be composed by a set of 3D models, reconstructed from common household objects, as well as a handful of test scenes in which those objects appear. The scenes will be characterized by different levels of occlusion, diverse distances from the elements to the sensor and variations on the pose of the target objects. The creation of this dataset implies the additional development of 3D data acquisition and 3D object reconstruction applications. The resulting system has many possible applications, ranging from mobile robot navigation and semantic scene labeling to human-computer interaction (HCI) systems based on visual information.

Profiles of emotional intelligence and learning strategies in a sample of Chilean students

In the last few years, one of the lines of research of great interest in the field of emotional intelligence (EI) has been the analysis of the role of emotions in the educational context and, in particular, their influence on learning strategies. The aims of this study are to identify the existence of different EI profiles and to determine possible statistically significant differences in learning strategies between the obtained profiles. The study involved 1253 Chilean school students from 14 to 18 years (M = 15.10, SD = 1.30), who completed the Trait Meta-Mood Scale-24 (TMMS-24) and the Inventory of Learning and Study Strategies—High School version (LASSI-HS). Cluster analysis identified four EI profiles: a group of adolescents with a high EI profile, a group with predominance of low emotional attention and high repair skills, a group with high scores on attention and low scores on clarity and repair, and a final group of adolescents with low EI. Also, students in groups with high overall scores in EI and low attention and high repair emotional obtained higher scores on the different learning strategies; however, the effect size analysis showed that these differences had no empirical relevance.

Empowering global software development with business intelligence

Context: Global Software Development (GSD) allows companies to take advantage of talent spread across the world. Most research has been focused on the development aspect. However, little if any attention has been paid to the management of GSD projects. Studies report a lack of adequate support for management’s decisions made during software development, further accentuated in GSD since information is scattered throughout multiple factories, stored in different formats and standards. Objective: This paper aims to improve GSD management by proposing a systematic method for adapting Business Intelligence techniques to software development environments. This would enhance the visibility of the development process and enable software managers to make informed decisions regarding how to proceed with GSD projects. Method: A combination of formal goal-modeling frameworks and data modeling techniques is used to elicitate the most relevant aspects to be measured by managers in GSD. The process is described in detail and applied to a real case study throughout the paper. A discussion regarding the generalisability of the method is presented afterwards. Results: The application of the approach generates an adapted BI framework tailored to software development according to the requirements posed by GSD managers. The resulting framework is capable of presenting previously inaccessible data through common and specific views and enabling data navigation according to the organization of software factories and projects in GSD. Conclusions: We can conclude that the proposed systematic approach allows us to successfully adapt Business Intelligence techniques to enhance GSD management beyond the information provided by traditional tools. The resulting framework is able to integrate and present the information in a single place, thereby enabling easy comparisons across multiple projects and factories and providing support for informed decisions in GSD management.

Improvement of Virtual Screening Predictions using Computational Intelligence Methods

Virtual Screening (VS) methods can considerably aid clinical research, predicting how ligands interact with drug targets. However, the accuracy of most VS methods is constrained by limitations in the scoring function that describes biomolecular interactions, and even nowadays these uncertainties are not completely understood. In order to improve accuracy of scoring functions used in most VS methods we propose a hybrid novel approach where neural networks (NNET) and support vector machines (SVM) methods are trained with databases of known active (drugs) and inactive compounds, this information being exploited afterwards to improve VS predictions.