A quantum chemical study on a set of non-imidazole H(3) antihistamine molecules

Molecular orbital calculations were carried out on a set of 28 non-imidazole H(3) antihistamine compounds using the Hartree-Fock method in order to investigate the possible relationships between electronic structural properties and binding affinity for H3 receptors (pK(i)). It was observed that the frontier effective-for-reaction molecular orbital (FERMO) energies were better correlated with pK(i) values than highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy values. Exploratory data analysis through hierarchical cluster (HCA) and principal component analysis (PCA) showed a separation of the compounds in two sets, one grouping the molecules with high pK(i) values, the other gathering low pK(i) value compounds. This separation was obtained with the use of the following descriptors: FERMO energies (epsilon(FERMO)), charges derived from the electrostatic potential on the nitrogen atom (N(1)), electronic density indexes for FERMO on the N(1) atom (Sigma((FERMO))c(i)(2)). and electrophilicity (omega`). These electronic descriptors were used to construct a quantitative structure-activity relationship (QSAR) model through the partial least-squares (PLS) method with three principal components. This model generated Q(2) = 0.88 and R(2) = 0.927 values obtained from a training set and external validation of 23 and 5 molecules, respectively. After the analysis of the PLS regression equation and the values for the selected electronic descriptors, it is suggested that high values of FERMO energies and of Sigma((FERMO))c(i)(2), together with low values of electrophilicity and pronounced negative charges on N(1) appear as desirable properties for the conception of new molecules which might have high binding affinity. 2010 Elsevier Inc. All rights reserved.

Classification of Parkinson’s Disease using MultiPass Lvq,Logistic Model Tree,K-Star for Audio Data set : Classification of Parkinson Disease using Audio Dataset

Parkinson's disease (PD) is a degenerative illness whose cardinal symptoms include rigidity, tremor, and slowness of movement. In addition to its widely recognized effects PD can have a profound effect on speech and voice.The speech symptoms most commonly demonstrated by patients with PD are reduced vocal loudness, monopitch, disruptions of voice quality, and abnormally fast rate of speech. This cluster of speech symptoms is often termed Hypokinetic Dysarthria.The disease can be difficult to diagnose accurately, especially in its early stages, due to this reason, automatic techniques based on Artificial Intelligence should increase the diagnosing accuracy and to help the doctors make better decisions. The aim of the thesis work is to predict the PD based on the audio files collected from various patients.Audio files are preprocessed in order to attain the features.The preprocessed data contains 23 attributes and 195 instances. On an average there are six voice recordings per person, By using data compression technique such as Discrete Cosine Transform (DCT) number of instances can be minimized, after data compression, attribute selection is done using several WEKA build in methods such as ChiSquared, GainRatio, Infogain after identifying the important attributes, we evaluate attributes one by one by using stepwise regression.Based on the selected attributes we process in WEKA by using cost sensitive classifier with various algorithms like MultiPass LVQ, Logistic Model Tree(LMT), K-Star.The classified results shows on an average 80%.By using this features 95% approximate classification of PD is acheived.This shows that using the audio dataset, PD could be predicted with a higher level of accuracy.

As mudanças na organização da produção na indústria gáfica do Grande ABC: um estudo sobre o segmento off set

O presente trabalho tem por objetivo caracterizar a indústria gráfica do ponto de vista da gestão, tecnologia, inovação e competição. A economia ao longo de sua história foi marcante por alguma situação peculiar que a caracterizasse. Em particular a partir da década de 1960 acompanhamos o crescimento em larga escala na região do Grande ABC onde, a indústria automobilística e seus fornecedores necessitaram de maior estrutura e apoio para as suas operações, provocando alterações nos modos de atuação das empresas industriais no país. Nessa mesma direção pelas necessidades criadas à época, a indústria gráfica na região do ABC também teve seu crescimento para atender a demanda e, criando o caráter da regionalidade e se fortalecendo economicamente. Entretanto a partir da década de 1980 com as crises econômicas e a abertura de mercado, houve uma redução nos postos de trabalho, mas as empresas também alteraram as formas de produzir. O trabalho de campo foi apoiado num referencial teórico baseado na revisão bibliográfica e um roteiro de entrevistas que orientou a coleta de dados. Na presente pesquisa foram realizadas entrevistas com os sujeitos relacionados e verificação de documentos. A análise realizada buscou confrontar os dados coletados e sistematizados com o quadro conceitual utilizado para a elaboração da pesquisa, possibilitando apurar as principais transformações verificadas no segmento estudado, bem como oferecendo embasamento para a tomada de decisão dos atores econômicos envolvidos com o desenvolvimento da indústria gráfica no Grande ABC.

Graphical models and point set matching

Point pattern matching in Euclidean Spaces is one of the fundamental problems in Pattern Recognition, having applications ranging from Computer Vision to Computational Chemistry. Whenever two complex patterns are encoded by two sets of points identifying their key features, their comparison can be seen as a point pattern matching problem. This work proposes a single approach to both exact and inexact point set matching in Euclidean Spaces of arbitrary dimension. In the case of exact matching, it is assured to find an optimal solution. For inexact matching (when noise is involved), experimental results confirm the validity of the approach. We start by regarding point pattern matching as a weighted graph matching problem. We then formulate the weighted graph matching problem as one of Bayesian inference in a probabilistic graphical model. By exploiting the existence of fundamental constraints in patterns embedded in Euclidean Spaces, we prove that for exact point set matching a simple graphical model is equivalent to the full model. It is possible to show that exact probabilistic inference in this simple model has polynomial time complexity with respect to the number of elements in the patterns to be matched. This gives rise to a technique that for exact matching provably finds a global optimum in polynomial time for any dimensionality of the underlying Euclidean Space. Computational experiments comparing this technique with well-known probabilistic relaxation labeling show significant performance improvement for inexact matching. The proposed approach is significantly more robust under augmentation of the sizes of the involved patterns. In the absence of noise, the results are always perfect.

The set of equilibria of first-price auctions

In this note I specify the class of functions that are equilibria of symmetric first-price auctions.

Acumulação de competências tecnológicas e suas implicações para performance operacional: análise comparativa de duas empresas do grupo Lupatec em Caxias do Sul - RS

This work focuses on the implications of accumulation of technological competences for improvement of operational performance indicators. This relationship is examined in two mechanical industry firms in Caxias do Sul-RS, in the period 1985-2000. Based on a comparative case study, this work finds its ground in both qualitative and quantitative empirical evidences, collected in different sources in the firms, which are being studied. The examination of accumulation of technological competences is done through a structure of analysis existing in literature, which is specifically adapted to the mechanical industry. The examination of performance improvement is based on a set of typical operational indicators pertaining to mechanical industry. Studies of this nature are already found, mainly in Latin American literature, since the eighties. But, the application of these analytic structures in industrializing firms in Brazil is found only in the nineties. This work shows that within a unique enterprise group there is a different accumulation of technological competences, and it demonstrates that this process is not automatic. Moreover, it contributes to explain not only the differences between both firms, in terms of operational performance at some points in time, but also, how both firms got to (or did not get to) improve their performance indicators along time. This conclusion is not different from that of previous studies, but it derives from a study made in a specific industry (mechanical), which has not yet been studied in the south of Brazil.

Acumulação de Competências Tecnológicas e suas Implicações para a Performance Corporativa: Um Estudo Comparativo entre Duas Empresas da Indústria Moveleira em Bento Gonçalves - RS

This dissertation focus the implication of differences in accumulation of technological competences among companies and its reflex on the improvement of indexes of operational, economical and financial performance. This connection has been investigated at D'Itália Móveis Industrial Ltda. and Pozza S.A Industrial Moveleira, both companies of the furniture market located in Bento Gonçalves - RS. Based on a comparative case study of these two companies, this dissertation is based on empiric evidences about how the company has accumulated its technological competences. Such evidences are qualitative and quantitative, and were collected from several sources in the studied companies. The examination of technological competences accumulation is done based on an analytical structure that exists in the literature, that has been adapted to the analysis of the furniture market. The examination of performance improvement is based on a set of indexes used in the furniture industry. Studies about this subject are found in the literature, but the application of these analytic structures in the furniture market is scarce, mainly in brazilian companies. It has been noticed that the company D'Itália has accumulated technological competences on all the three functions analysed, what suggests implications for the improvement of its performance. On the other side, the company Pozza has shown a paralysation on technological competences accumulation during a long time, what brought implications for the reduction of its corporative performance. In this way, the conclusion of this dissertation suggests that the accumulation of technological competences has contributed to explain the differences of performance between both companies. Besides, it explains how both companies have managed (or not) to accumulate their indexes of performance in the long run. Even though this conclusion is not different from other studies formerly done, this conclusion is derivated from a study applied to a kind of industry that still wasn¿t examined in the available literature.