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.

Técnicas de inteligência artificial para a geração dinâmica de set points para uma coluna de destilação

Artificial Intelligence techniques are applied to improve performance of a simulated oil distillation system. The chosen system was a debutanizer column. At this process, the feed, which comes to the column, is segmented by heating. The lightest components become steams, by forming the LPG (Liquefied Petroleum Gas). The others components, C5+, continue liquid. In the composition of the LPG, ideally, we have only propane and butanes, but, in practice, there are contaminants, for example, pentanes. The objective of this work is to control pentane amount in LPG, by means of intelligent set points (SP s) determination for PID controllers that are present in original instrumentation (regulatory control) of the column. A fuzzy system will be responsible for adjusting the SP's, driven by the comparison between the molar fraction of the pentane present in the output of the plant (LPG) and the desired amount. However, the molar fraction of pentane is difficult to measure on-line, due to constraints such as: long intervals of measurement, high reliability and low cost. Therefore, an inference system was used, based on a multilayer neural network, to infer the pentane molar fraction through secondary variables of the column. Finally, the results shown that the proposed control system were able to control the value of pentane molar fraction under different operational situations

Design of a Takagi-Sugeno Fuzzy Regulator for a Set of Operation Points

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Multidimensional cluster stability analysis from a Brazilian Bradyrhizobium sp RFLP/PCR data set

The taxonomy of the N(2)-fixing bacteria belonging to the genus Bradyrhizobium is still poorly refined, mainly due to conflicting results obtained by the analysis of the phenotypic and genotypic properties. This paper presents an application of a method aiming at the identification of possible new clusters within a Brazilian collection of 119 Bradryrhizobium strains showing phenotypic characteristics of B. japonicum and B. elkanii. The stability was studied as a function of the number of restriction enzymes used in the RFLP-PCR analysis of three ribosomal regions with three restriction enzymes per region. The method proposed here uses Clustering algorithms with distances calculated by average-linkage clustering. Introducing perturbations using sub-sampling techniques makes the stability analysis. The method showed efficacy in the grouping of the species B. japonicum and B. elkanii. Furthermore, two new clusters were clearly defined, indicating possible new species, and sub-clusters within each detected cluster. (C) 2008 Elsevier B.V. All rights reserved.

Identification of Staphylococcus saprophyticus isolated from patients with urinary tract infection using a simple set of biochemical tests correlating with 16S-23S interspace region molecular weight patterns

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

A set of polymorphic microsatellite loci for Vriesea gigantea and Alcantarea imperialis (Bromeliaceae) and cross-amplification in other bromeliad species

Fifteen polymorphic microsatellite markers were isolated and characterized in two species of Bromeliaceae: Vriesea gigantea and Alcantarea imperialis. The number of alleles observed for each locus ranged from three to 16. The loci will be used for studies of the genetic structure of natural populations, reproductive biology, and evolutionary relationships among and within these genera. A cross-amplification test in 22 taxa suggests that the markers will be useful for similar applications in numerous other bromeliad species.