Este trabalho tem por objetivo geral apresentar uma ferramenta computacional auxiliar na gestão dos serviços farmacêuticos bem como alguns resultados alcançados com a sua aplicação na sistematização do atendimento aos usuários do Centro de Atenção Psicossocial álcool e drogas (CAPS ad) do município de Vitória-ES, conhecido como Centro de Prevenção e Tratamento de Toxicômanos (CPTT). O Programa de Gestão em Farmácia Pública (PGFP) Módulo Saúde Mental possui um formato de banco de dados relacional, desenvolvido sob a plataforma Access e possui interface com o gerador de planilhas e gráficos do tipo Excel , aplicáveis a outras farmácias de unidades do tipo CAPS ad. Desde 2004 vem sendo utilizado e aperfeiçoado com uma proposta de informatizar a administração da farmácia, possibilitando a instrumentalização do farmacêutico via emissão de relatórios para a gestão técnica, operacional e estratégica, além de propiciar a avaliação do serviço baseando-se em indicadores sócio demográficos, de morbidade e específicos da Assistência Farmacêutica voltados para o campo da toxicodependência. Para ilustrar o uso do PGFP são apresentados dados pertencentes a 489 prontuários de usuários cadastrados na farmácia no período de janeiro de 2007 a dezembro de 2008, além de 50 prescrições médicas sistematicamente selecionadas para cada ano, coletadas a partir do sistema. Com isso, foi possível elaborar o perfil demográfico, sóciosanitário dos usuários além de aspectos relacionados a Assistência Farmacêutica local. Foi utilizado o programa computacional SPSS 11.5 for Windows para a análise estatística exploratória descritiva (distribuição de freqüências) e inferencial (teste qui-quadrado) dos dados contidos nos prontuários. Dentre algumas dessas análises, observou-se a prevalência do Crack (44%) como substância psicoativa. Revelou que a maioria dos usuários cadastrados são homens (82,4%), com faixa etária prevalente entre 25 e 34 anos (31,7%) e com grau de escolaridade equivalente ao 1 Grau Incompleto (41,3%). Com relação aos aspectos relacionados a Assistência Farmacêutica pode-se observar um No. médio de medicamentos prescritos por receita entre 1,6 1,7 itens/receita; um percentual mínimo de 96% das receitas atendidas na farmácia; e o Clonazepam como o medicamento mais prescrito no período. São citadas algumas limitações do PGFP e dos dados apresentados. Conclui-se o presente estudo fazendo-se alusão a relevância do Programa de Gestão em Farmácia Pública (PGFP), em relação não somente ao seu potencial de uso na gestão estratégica e operacional da Assistência Farmacêutica em Saúde Mental (álcool e drogas), mas fundamentalmente, como importante ferramenta de informação que propicia a elucidação do perfil da drogadição, despertando a percepção para os aspectos ligados à saúde pública e as implicações sócio-econômicas sobre a população em estudo. / The purpose of this study is presenting and proposing the usage of a computer tool as well as some of its practical results after implantation, in order to support the management of the pharmaceutical services and the systematization of the approach methods used in the pharmacy for the patients inscribed for treatment in a Mental Health Unit Alcohol and Drugs department known as CAPS ad. Specifically in the city of Vitória, this Health Unit is known and registered in the Ministry of Health as Centro de Prevenção e Tratamento de Toxicômanos (C.P.T.T.) or Treatment and Prevention Center for Drug addicts. The Community Pharmacy Data Bank for Management (CPDBM) Mental Health Module, has a relational data bank format, developed under an Access platform, with an interface with a spreadsheet and graphic generator Excel type, applicable to the routine of any other Mental Health Units pharmacy. Since 2004 the Data Bank has been used and improved within the purpose of computerization of the pharmacy management, capacitating and sourcing the pharmacist with technical, operational and strategic reports. Furthermore it allows the professional to evaluate the service through social demographic, morbidity and specific Pharmaceutical Assistance indicators. In order to highlight the usage of the CPDBM, it is presented some data extracted from 489 patients files, registered in the pharmacy, from the period of January 2007 till December 2008. Besides, it was systematically selected out of the Data Bank, information originated from 50 dispensed medicals prescriptions referred respectively to 2007 and 2008. With these informations, it became possible to elaborate both social-sanitary and demographic profiles and to describe some aspects related to the local Pharmaceutical Assistance. Either the descriptive exploratory analysis (Frequencys distribuition) or the inferential analysis [ (c2 )Test] of the statistical Data from the patients file, used the SPSS 11.5 for Windows Software. Some of these findings, pointed the prevalence of Crack (44%) as the most treated psycho active substance. It has also revealed that the majority of drug users registered in the service were men (82,4%), with prevalence for the age between 25-34 years old and a formal educational school level equivalent to less than 8 years (41,3%). In relation to the local Pharmaceutical Assistance, it was observed a medium number of medicines per prescription between 1,6-1,7; a minimum rate of 96% for the coverage of dispensed prescriptions in the pharmacy; and Clonazepam as the most prescribed medicine during the analysed period. There will be cited some limitations either from the study or the Data bank itself. Coming to an end of this study, it makes reference to the relevance of the CPDBM, not only in relation to its potential usage for the strategic and operational management of the Pharmaceutical Assistance practice in the public pharmacy inserted in the context of Mental Health (Drug abuse), but also essentially as an important instrument of information which opens the possibility to elucidate the drug addictions profile, awaking the perception for various aspects connected to public health matters and its social economical implications on the focused population.

Este trabalho tem por objetivo geral apresentar uma ferramenta computacional auxiliar na gestão dos serviços farmacêuticos bem como alguns resultados alcançados com a sua aplicação na sistematização do atendimento aos usuários do Centro de Atenção Psicossocial álcool e drogas (CAPS ad) do município de Vitória-ES, conhecido como Centro de Prevenção e Tratamento de Toxicômanos (CPTT). O Programa de Gestão em Farmácia Pública (PGFP) Módulo Saúde Mental possui um formato de banco de dados relacional, desenvolvido sob a plataforma Access e possui interface com o gerador de planilhas e gráficos do tipo Excel , aplicáveis a outras farmácias de unidades do tipo CAPS ad. Desde 2004 vem sendo utilizado e aperfeiçoado com uma proposta de informatizar a administração da farmácia, possibilitando a instrumentalização do farmacêutico via emissão de relatórios para a gestão técnica, operacional e estratégica, além de propiciar a avaliação do serviço baseando-se em indicadores sócio demográficos, de morbidade e específicos da Assistência Farmacêutica voltados para o campo da toxicodependência. Para ilustrar o uso do PGFP são apresentados dados pertencentes a 489 prontuários de usuários cadastrados na farmácia no período de janeiro de 2007 a dezembro de 2008, além de 50 prescrições médicas sistematicamente selecionadas para cada ano, coletadas a partir do sistema. Com isso, foi possível elaborar o perfil demográfico, sóciosanitário dos usuários além de aspectos relacionados a Assistência Farmacêutica local. Foi utilizado o programa computacional SPSS 11.5 for Windows para a análise estatística exploratória descritiva (distribuição de freqüências) e inferencial (teste qui-quadrado) dos dados contidos nos prontuários. Dentre algumas dessas análises, observou-se a prevalência do Crack (44%) como substância psicoativa. Revelou que a maioria dos usuários cadastrados são homens (82,4%), com faixa etária prevalente entre 25 e 34 anos (31,7%) e com grau de escolaridade equivalente ao 1 Grau Incompleto (41,3%). Com relação aos aspectos relacionados a Assistência Farmacêutica pode-se observar um No. médio de medicamentos prescritos por receita entre 1,6 1,7 itens/receita; um percentual mínimo de 96% das receitas atendidas na farmácia; e o Clonazepam como o medicamento mais prescrito no período. São citadas algumas limitações do PGFP e dos dados apresentados. Conclui-se o presente estudo fazendo-se alusão a relevância do Programa de Gestão em Farmácia Pública (PGFP), em relação não somente ao seu potencial de uso na gestão estratégica e operacional da Assistência Farmacêutica em Saúde Mental (álcool e drogas), mas fundamentalmente, como importante ferramenta de informação que propicia a elucidação do perfil da drogadição, despertando a percepção para os aspectos ligados à saúde pública e as implicações sócio-econômicas sobre a população em estudo. / The purpose of this study is presenting and proposing the usage of a computer tool as well as some of its practical results after implantation, in order to support the management of the pharmaceutical services and the systematization of the approach methods used in the pharmacy for the patients inscribed for treatment in a Mental Health Unit Alcohol and Drugs department known as CAPS ad. Specifically in the city of Vitória, this Health Unit is known and registered in the Ministry of Health as Centro de Prevenção e Tratamento de Toxicômanos (C.P.T.T.) or Treatment and Prevention Center for Drug addicts. The Community Pharmacy Data Bank for Management (CPDBM) Mental Health Module, has a relational data bank format, developed under an Access platform, with an interface with a spreadsheet and graphic generator Excel type, applicable to the routine of any other Mental Health Units pharmacy. Since 2004 the Data Bank has been used and improved within the purpose of computerization of the pharmacy management, capacitating and sourcing the pharmacist with technical, operational and strategic reports. Furthermore it allows the professional to evaluate the service through social demographic, morbidity and specific Pharmaceutical Assistance indicators. In order to highlight the usage of the CPDBM, it is presented some data extracted from 489 patients files, registered in the pharmacy, from the period of January 2007 till December 2008. Besides, it was systematically selected out of the Data Bank, information originated from 50 dispensed medicals prescriptions referred respectively to 2007 and 2008. With these informations, it became possible to elaborate both social-sanitary and demographic profiles and to describe some aspects related to the local Pharmaceutical Assistance. Either the descriptive exploratory analysis (Frequencys distribuition) or the inferential analysis [ (c2 )Test] of the statistical Data from the patients file, used the SPSS 11.5 for Windows Software. Some of these findings, pointed the prevalence of Crack (44%) as the most treated psycho active substance. It has also revealed that the majority of drug users registered in the service were men (82,4%), with prevalence for the age between 25-34 years old and a formal educational school level equivalent to less than 8 years (41,3%). In relation to the local Pharmaceutical Assistance, it was observed a medium number of medicines per prescription between 1,6-1,7; a minimum rate of 96% for the coverage of dispensed prescriptions in the pharmacy; and Clonazepam as the most prescribed medicine during the analysed period. There will be cited some limitations either from the study or the Data bank itself. Coming to an end of this study, it makes reference to the relevance of the CPDBM, not only in relation to its potential usage for the strategic and operational management of the Pharmaceutical Assistance practice in the public pharmacy inserted in the context of Mental Health (Drug abuse), but also essentially as an important instrument of information which opens the possibility to elucidate the drug addictions profile, awaking the perception for various aspects connected to public health matters and its social economical implications on the focused population.

Estudos teóricos dos mecanismos moleculares responsáveis pela formação e estabilidade de complexos moleculares vêm ganhando relevância pelas possibilidades práticas que oferecem, por exemplo, na compreensão de diversas doenças e no desenho racional de fármacos. Neste projeto, nossa ênfase está no estudo de complexos de proteínas, extraídos do banco de dados de proteínas (PDB), onde desenvolvemos ferramentas computacionais as quais permitem efetuar análises em duas direções: 1) efetuar previsões básicas, através do emprego de propriedades eletrostáticas de proteínas, em diferentes condições e níveis preditivos e 2) realização de um conjunto de análises estatísticas, como freqüência de contato, em busca de preditores de complexos de proteínas e identificar padrões de interação entre seus aminoácidos em função da distância de separação. Com base nos resultados obtidos por ambos os estudos, objetivamos quantificar as forças físicas envolvidas na formação dos complexos protéicos. O foco do projeto, a longo prazo, é prever o fenômeno da complexação através da fusão dessas duas linhas de estudos: preditor básico de complexos protéicos e análise do potencial estatístico entre os aminoácidos que formam o complexo. O presente projeto é concluído com a construção de portais web que disponibilizarão os resultados obtidos por nossos trabalhos bem como a possibilidade de qualquer usuário, efetuar consultas por propriedades de proteínas e/ou grupo de proteínas. / Theoretical studies of the molecular mechanisms responsible for the formation and stability of molecular complexes are gaining relevance for the practical possibilities that they offer, for example, in the understanding of diverse diseases and rational drug design. In this project, our emphasis is on the study of protein complexes, extracted from protein data bank (PDB). We have developed computational tools which allow to perform analyses in two directions: 1) to make basic complexation forecasts, through the use of electrostatics properties of proteins, in different conditions and predictive levels, and 2) to carry out a set of statistical analyses, as contacts frequency, in order to build up predictor of protein complexes and to identify patters of interactions between the amino acids as a function of their separation distance. Based on the results obtained on both studies, we aim quantify the physical forces involved in the formation of protein complexes. The focus of the project, in the long run, is to foresee the phenomenon of the protein complexes through the fusing of these two study lines: a coarse-grained predictor of protein complexes and analysis of the statistical potentials between the amino acids that form the complex. The present project is concluded with the construction of web services where we make available the results obtained on our works. This server also has the possibility to be used by any computer user, that wishes to perform search on protein and/or protein group properties

L’objectif de cette thèse est de proposer un Alphabet Structural (AS) permettant une caractérisation fine et précise des structures tridimensionnelles (3D) des protéines, à l’aide des chaînes de Markov cachées (HMM) qui permettent de prendre en compte la logique issue de l’enchaînement des fragments structuraux en intégrant l’augmentation des conformations 3D des structures protéiques désormais disponibles dans la banque de données de la Protein Data Bank (PDB). Nous proposons dans cette thèse un nouvel alphabet, améliorant l’alphabet structural HMM-SA27,appelé SAFlex (Structural Alphabet Flexibility), dans le but de prendre en compte l’incertitude des données (données manquantes dans les fichiers PDB) et la redondance des structures protéiques. Le nouvel alphabet structural SAFlex obtenu propose donc un nouveau modèle d’encodage rigoureux et robuste. Cet encodage permet de prendre en compte l’incertitude des données en proposant trois options d’encodages : le Maximum a posteriori (MAP), la distribution marginale a posteriori (POST)et le nombre effectif de lettres à chaque position donnée (NEFF). SAFlex fournit également un encodage consensus à partir de différentes réplications (chaînes multiples, monomères et homomères) d’une même protéine. Il permet ainsi la détection de la variabilité structurale entre celles-ci. Les avancées méthodologiques ainsi que l’obtention de l’alphabet SAFlex constituent les contributions principales de ce travail de thèse. Nous présentons aussi le nouveau parser de la PDB (SAFlex-PDB) et nous démontrons que notre parser a un intérêt aussi bien sur le plan qualitatif (détection de diverses erreurs)que quantitatif (rapidité et parallélisation) en le comparant avec deux autres parsers très connus dans le domaine (Biopython et BioJava). Nous proposons également à la communauté scientifique un site web mettant en ligne ce nouvel alphabet structural SAFlex. Ce site web représente la contribution concrète de cette thèse alors que le parser SAFlex-PDB représente une contribution importante pour le fonctionnement du site web proposé. Cette caractérisation précise des conformations 3D et la prise en compte de la redondance des informations 3D disponibles, fournies par SAFlex, a en effet un impact très important pour la modélisation de la conformation et de la variabilité des structures 3D, des boucles protéiques et des régions d’interface avec différents partenaires, impliqués dans la fonction des protéines / The purpose of this PhD is to provide a Structural Alphabet (SA) for more accurate characterization of protein three-dimensional (3D) structures as well as integrating the increasing protein 3D structure information currently available in the Protein Data Bank (PDB). The SA also takes into consideration the logic behind the structural fragments sequence by using the hidden Markov Model (HMM). In this PhD, we describe a new structural alphabet, improving the existing HMM-SA27 structural alphabet, called SAFlex (Structural Alphabet Flexibility), in order to take into account the uncertainty of data (missing data in PDB files) and the redundancy of protein structures. The new SAFlex structural alphabet obtained therefore offers a new, rigorous and robust encoding model. This encoding takes into account the encoding uncertainty by providing three encoding options: the maximum a posteriori (MAP), the marginal posterior distribution (POST), and the effective number of letters at each given position (NEFF). SAFlex also provides and builds a consensus encoding from different replicates (multiple chains, monomers and several homomers) of a single protein. It thus allows the detection of structural variability between different chains. The methodological advances and the achievement of the SAFlex alphabet are the main contributions of this PhD. We also present the new PDB parser(SAFlex-PDB) and we demonstrate that our parser is therefore interesting both qualitative (detection of various errors) and quantitative terms (program optimization and parallelization) by comparing it with two other parsers well-known in the area of Bioinformatics (Biopython and BioJava). The SAFlex structural alphabet is being made available to the scientific community by providing a website. The SAFlex web server represents the concrete contribution of this PhD while the SAFlex-PDB parser represents an important contribution to the proper function of the proposed website. Here, we describe the functions and the interfaces of the SAFlex web server. The SAFlex can be used in various fashions for a protein tertiary structure of a given PDB format file; it can be used for encoding the 3D structure, identifying and predicting missing data. Hence, it is the only alphabet able to encode and predict the missing data in a 3D protein structure to date. Finally, these improvements; are promising to explore increasing protein redundancy data and obtain useful quantification of their flexibility

In the present, there are several programmes used for testing in this company. This may lead to a certain mutual inconsistency of the data within the system, as well as to the decrease of orientation and efficiency among the employees, that are in charge of the quality of the developed applications. There is approximately 200 employees in the IT department who focus on the development of the software. The biggest percentage has, though, the position of the tester. The aim of this thesis is to analyse the situation and the testing process in the selected bank company. Simultaneously, we would like to reach certain possibilities to unify the process of testing.

The purpose of this study is to empirically investigate the occurrence of Step 1 measures ofthe “four step principle” and the role of Strategic Choice of Measures (SCM) as it pertains tothe development of a sustainable transport system. The “four step principle” has been a partof Swedish transport planning for the last two decades with the purpose of modernising it. Byimplementing SCM the “four step principle” was supposed to take a central role in planning.SCM was supposed to offer an earlier and more open process to make strategic, nationaltransport planning more efficient and enable new perspectives in the process. However, newperspectives are few and far between and it is questionable how sustainable the measuressuggested in SCM processes actually are. The step-wise examination of the “four stepprinciple” seldom leads to suggestions where Step 1 measures are a considerable part, andit is even unclear what Step 1 actually is. Going beyond the SCM process it is questionable ifthe Measure data bank (Åtgärdsbanken), where all SCM-recommended measures aresupposed to be registered, works as a data and knowledge management database.This thesis steps in at that point.The goal of this report is to explain what Step 1 actuallyrepresents, how this is expressed in the SCM methodology and what the output of the SCMprocess is. By text analysis of documents from 150 SCM processes with possible Step 1measures an examination is made of what Step 1 represents and how Swedish TransportAdministration and other participants in SCM processes reach the measures suggested.What kind of so called primary Step 1 measures that are generated in the SCM process isalso within the scope of this report. In addition a more detailed investigation of patterns isperformed for SCM processes that generate primary Step 1 measures, pertaining to thedelimitation and actor setup in SCM:s. This is done in order to answer questions surroundingthe process of generating measures in SCM is concerned, and also to attempt to answer thecriticism that has been brought forth concerning the SCM process.The main conclusion of this report is that there are clear flaws in the SCM process. Theseshortcomings and flaws include difficulties in classifying measures, that particularly Step 1measures are packaged without individual effect evaluation, and that the process at largelacks the “rethink” perspective which the SCM process aims at. Looking at the primary Step1 measures generated, they are characterised as having a time scope connected to otherplanning processes, a limited, local geographical expanse, and as being multi-modal. Theresearch shows a contrast in that certain primary Step 1 measures occur at particulargeographical delimitations. Two common conditions for the generation of primary Step 1measures are the exclusion of Step 4 in the generation of measures, and packeting of Step1 measures for ease of handling. When investigating the SCM process the criticism that isbrought forth towards it shows signs of being legitimate. At the same time it is clear the theMeasure data bank does not function correctly as a data and knowledge management bankand improvements are needed for it to serve its intended purpose.Keywords: “four step principle”, Strategic Choice of Measures, sustainable transport,transport planning, Measure data bank, actor, Step 1, Primary Step 1 measure, instrument.

The Protein Data Bank (PDB) is the definitive electronic repository for experimentally-derived protein structures, composed mainly of those determined by X-ray crystallography. Approximately 200 new structures are added weekly to the PDB, and at the time of writing, it contains approximately 97,000 structures. This represents an expanding wealth of high-quality information but there seem to be few bioinformatics tools that consider and analyse these data as an ensemble. This thesis explores the development of three efficient, fast algorithms and software implementations to study protein structure using the entire PDB. The first project is a crystal-form matching tool that takes a unit cell and quickly (< 1 second) retrieves the most related matches from the PDB. The unit cell matches are combined with sequence alignments using a novel Family Clustering Algorithm to display the results in a user-friendly way. The software tool, Nearest-cell, has been incorporated into the X-ray data collection pipeline at the Diamond Light Source, and is also available as a public web service. The bulk of the thesis is devoted to the study and prediction of protein disorder. Initially, trying to update and extend an existing predictor, RONN, the limitations of the method were exposed and a novel predictor (called MoreRONN) was developed that incorporates a novel sequence-based clustering approach to disorder data inferred from the PDB and DisProt. MoreRONN is now clearly the best-in-class disorder predictor and will soon be offered as a public web service. The third project explores the development of a clustering algorithm for protein structural fragments that can work on the scale of the whole PDB. While protein structures have long been clustered into loose families, there has to date been no comprehensive analytical clustering of short (~6 residue) fragments. A novel fragment clustering tool was built that is now leading to a public database of fragment families and representative structural fragments that should prove extremely helpful for both basic understanding and experimentation. Together, these three projects exemplify how cutting-edge computational approaches applied to extensive protein structure libraries can provide user-friendly tools that address critical everyday issues for structural biologists.