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.

The macroeconomics of price adjustments under information frictions and menu costs

Esta tese se dedica ao estudo de modelos de fixação de preços e suas implicações macroeconômicas. Nos primeiros dois capítulos analiso modelos em que as decisões das firmas sobre seus preços praticados levam em conta custos de menu e de informação. No Capítulo 1 eu estimo tais modelos empregando estatísticas de variações de preços dos Estados Unidos, e concluo que: os custos de informação são significativamente maiores que os custos de menu; os dados claramente favorecem o modelo em que informações sobre condições agregadas são custosas enquanto que as idiossincráticas têm custo zero. No Capítulo 2 investigo as consequências de choques monetários e anúncios de desinflação usando os modelos previamente estimados. Mostro que o grau de não-neutralidade monetária é maior no modelo em que parte da informação é grátis. O Capítulo 3 é um artigo em conjunto com Carlos Carvalho (PUC-Rio) e Antonella Tutino (Federal Reserve Bank of Dallas). No artigo examinamos um modelo de fixação de preços em que firmas estão sujeitas a uma restrição de fluxo de informação do tipo Shannon. Calibramos o modelo e estudamos funções impulso-resposta a choques idiossincráticos e agregados. Mostramos que as firmas vão preferir processar informações agregadas e idiossincráticas conjuntamente ao invés de investigá-las separadamente. Este tipo de processamento gera ajustes de preços mais frequentes, diminuindo a persistência de efeitos reais causados por choques monetários.

Mobility, targeting and private school vouchers

This paper uses general equilibrium simulations to explore the role ofresidential mobility in shaping the impact of different types of private school voucher policies. In particular, general vouchers available to all residents in the state are compared to vouchers specifically targeted to either underprivileged school districts or underprivileged households. The simulations are derived from a three-community mo deI of low, middle and high income school districts (calibrated to New York data), where each school district is composed of multiple types of neighborhoods that may vary in house quality as well as the leveI of neighborhood extemalities. Households that differ in both their income and in the ability leveI of their children choose between school districts, between neighborhoods within their school district, and between the local public school or a menu of private school altematives.Local public school quality within a district is endogenously determined bya combination of the average peer quality of public school attending children as well as local property and state income tax supported spending. Financial support (above a required state minimum) is set by local majority rule. Finally, there exists the potential for a private school market composed of competitive schools that face production technologies similar to those ofpublic schools but who set tuition and admissions policies to maximize profits. In tbis model, it is demonstrated that school district targeted vouchers are similar in their impact to non-targeted vouchers but vastIy different from vouchers targeted to low income households. Furthermore, strong migration effects are shown to significantly improve the likely equity consequences of voucher programs.

Menu das portas

Trilha sonora componente do jogo “Escola Mágica (http://www.loa.sead.ufscar.br/escola-magica.html)” desenvolvido pela equipe do Laboratório de Objetos de Aprendizagem da Universidade Federal de São Carlos (LOA/UFSCar).

Botão "Menu"

Ilustração componente do jogo “Quimolécula (http://www.loa.sead.ufscar.br/quimolecula.html)” desenvolvido pela equipe do Laboratório de Objetos de Aprendizagem da Universidade Federal de São Carlos (LOA/UFSCar).

Menu de dificuldade

Ilustração componente do jogo “Ortotetris (http://www.loa.sead.ufscar.br/ortotetris.html)” desenvolvido pela equipe do Laboratório de Objetos de Aprendizagem da Universidade Federal de São Carlos (LOA/UFSCar).