Improving drug discovery using a neural networks based parallel scoring function

Virtual Screening (VS) methods can considerably aid clinical research, predicting how ligands interact with drug targets. Most VS methods suppose a unique binding site for the target, but it has been demonstrated that diverse ligands interact with unrelated parts of the target and many VS methods do not take into account this relevant fact. This problem is circumvented by a novel VS methodology named BINDSURF that scans the whole protein surface to find new hotspots, where ligands might potentially interact with, and which is implemented in massively parallel Graphics Processing Units, allowing fast processing of large ligand databases. BINDSURF can thus be used in drug discovery, drug design, drug repurposing and therefore helps considerably in clinical research. 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 solve this problem, we propose a novel approach where neural networks are trained with databases of known active (drugs) and inactive compounds, and later used to improve VS predictions.This work has been jointly supported by the Fundación Séneca (Agencia Regional de Ciencia y Tecnología de la Región de Murcia) under grant 15290/PI/2010, by the Spanish MINECO and the European Commission FEDER funds under grants TIN2009-14475-C04 and TIN2012-31345, and by the Catholic University of Murcia (UCAM) under grant PMAFI/26/12. This work was partially supported by the computing facilities of Extremadura Research Centre for Advanced Technologies (CETA-CIEMAT), funded by the European Regional Development Fund (ERDF). CETA-CIEMAT belongs to CIEMAT and the Government of Spain

Fast 2D/3D object representation with growing neural gas

This work presents the design of a real-time system to model visual objects with the use of self-organising networks. The architecture of the system addresses multiple computer vision tasks such as image segmentation, optimal parameter estimation and object representation. We first develop a framework for building non-rigid shapes using the growth mechanism of the self-organising maps, and then we define an optimal number of nodes without overfitting or underfitting the network based on the knowledge obtained from information-theoretic considerations. We present experimental results for hands and faces, and we quantitatively evaluate the matching capabilities of the proposed method with the topographic product. The proposed method is easily extensible to 3D objects, as it offers similar features for efficient mesh reconstruction

Detection of hollow heart disorder in watermelons using vibrational test and machine learning

The presence of internal voids in watermelons has an impact on the costs of producers and on consumer confidence. Various studies have shown that the vibrational parameters of the fruit are related to maturity, quality and the existence of internal defects. A method for the detection of internal voids in seedless watermelons based on vibrational parameters obtained in impact hammer tests and machine learning is presented. After a statistical study of the test results, the frequency of the first peak of the vibrational response and the density of the watermelon are selected as predictors to be used in the classification algorithms. The accuracy of detecting hollow watermelons increases if firmness estimator is introduced as a predictor. Probabilities of success above 89% in the detection of internal voids have been achieved using different classification algorithm

Natural User Interfaces in Volume Visualisation using Microsoft Kinect

This paper presents the integration of human-machine interaction technologies within a virtual reality environment to allow for real-time manipulation of 3D objects using different gestures. We demonstrate our approach by developing a fully operational, natural user interface (NUI) system, which provides a front-end framework for back-end applications that use more traditional forms of input, such as wear cable sensors attached to the users. The implementation is a user-friendly system that has immense potential in a number of fields, especially in the medical sciences where it would be possible to increase the productivity of surgeons by providing them with easy access to relevant MRI scans

3D hand pose estimation with neural networks

We propose the design of a real-time system to recognize and interprethand gestures. The acquisition devices are low cost 3D sensors. 3D hand pose will be segmented, characterized and track using growing neural gas (GNG) structure.The capacity of the system to obtain information with a high degree of freedom allows the encoding of many gestures and a very accurate motion capture. The use of hand pose models combined with motion information provide with GNG permits to deal with the problem of the hand motion representation. A natural interface applied to a virtual mirrorwriting system and to a system to estimate hand pose will be designed to demonstrate the validity of the system