Développement de méthodes et d’outils chémoinformatiques pour l’analyse et la comparaison de chimiothèques

Some news areas in biology ,chemistry and computing interface, have emerged in order to respond the numerous problematics linked to the drug research. This is what this thesis is all about, as an interface gathered under the banner of chimocomputing. Though, new on a human scale, these domains are nevertheless, already an integral part of the drugs and medicines research. As the Biocomputing, his fundamental pillar remains storage, representation, management and the exploitation through computing of chemistry data. Chimocomputing is now mostly used in the upstream phases of drug research. Combining methods from various fields ( chime, computing, maths, apprenticeship, statistics, etc…) allows the implantation of computing tools adapted to the specific problematics and data of chime such as chemical database storage, understructure research, data visualisation or physoco-chimecals and biologics properties prediction.In that multidisciplinary frame, the work done in this thesis pointed out two important aspects, both related to chimocomputing : (1) The new methods development allowing to ease the visualization, analysis and interpretation of data related to set of the molecules, currently known as chimocomputing and (2) the computing tools development enabling the implantation of these methods.De nouveaux domaines ont vu le jour, à l’interface entre biologie, chimie et informatique, afin de répondre aux multiples problématiques liées à la recherche de médicaments. Cette thèse se situe à l’interface de plusieurs de ces domaines, regroupés sous la bannière de la chémo-informatique. Récent à l’échelle humaine, ce domaine fait néanmoins déjà partie intégrante de la recherche pharmaceutique. De manière analogue à la bioinformatique, son pilier fondateur reste le stockage, la représentation, la gestion et l’exploitation par ordinateur de données provenant de la chimie. La chémoinformatique est aujourd’hui utilisée principalement dans les phases amont de la recherche de médicaments. En combinant des méthodes issues de différents domaines (chimie, informatique, mathématique, apprentissage, statistiques, etc.), elle permet la mise en oeuvre d’outils informatiques adaptés aux problématiques et données spécifiques de la chimie, tels que le stockage de l’information chimique en base de données, la recherche par sous-structure, la visualisation de données, ou encore la prédiction de propriétés physico-chimiques et biologiques.Dans ce cadre pluri-disciplinaire, le travail présenté dans cette thèse porte sur deux aspects importants liés à la chémoinformatique : (1) le développement de nouvelles méthodes permettant de faciliter la visualisation, l’analyse et l’interprétation des données liées aux ensembles de molécules, plus communément appelés chimiothèques, et (2) le développement d’outils informatiques permettant de mettre en oeuvre ces méthodes

Serum Iron Concentration and Prostate Cancer in the United States

Over 2 million adult men in the United States have been diagnosed with prostate cancer, with nearly 200,000 new diagnoses each year. This type of cancer is the leading cause of mortality in U.S. men. One possible risk factor for prostate cancer is a high level of iron in the body, but the association has yet to be confirmed. This study was an investigation of the relationship between serum iron concentration and prostate cancer using data obtained from the 2009-2012 National Health and Nutrition Examination Surveys. This quantitative study involved 1,850 men in the U.S. aged 51 to 70 years. The framework for this research was based on the exposure-disease model. Participants\u27 data were analyzed using chi-squared independence tests and hierarchical logistic regression, while controlling for demographic variables (body mass index, age, ethnicity, poverty-to-income ratio, educational attainment, and hours worked in the last week) to account for potential confounding effects. Serum iron concentration was not found to be significantly associated with prostate cancer diagnosis in this sample. Additional results indicated a significant association between age and prostate cancer, and between ethnicity and prostate cancer, confirming previous research findings. This study contributes to positive social change by confirming the importance of screening for prostate cancer among high-risk populations and by suggesting that it is premature to use serum iron concentration as a screening tool to detect prostate cancer

Environmental Analysis of Organic Pollutants

In recent decades, the environmental impact of organic pollutants, especially persistent and emerging organic pollutants, has attracted widespread attention, and related research has been rapidly developed. Organic pollutants represent a popular topic of research in the environmental field. Large amounts of organic pollutants, which are widely distributed in air, water, sediment, soil, and other environmental media, are created via industrial production and other human activities. A series of research projects have been carried out regarding the development of analytical methods for organic pollutants, the distribution of environmental media, environmental concentration, environmental fate, the exploration of new pollutants, and the non-target analysis of organic pollutants

Statistical studies of patents literature

This study has been undertaken to determine what pseudo-proprietary information and patenting activity statistics could be derived from an online patents database. To achieve this, a thorough investigation uas made of patenting in the field of an important group of beta-lactam antibiotics, the. Cephalosporins. Patents data was retrieved from the World Patents Index online files of Derwent Publications Limited, and the bibliographic details of each patent application retrieved analysed according to numbers of patents per patentee, priority and publication dates, types of patents, etc. A review of technological advances in this subject was conducted, demonstrating the value of patents literature for such purposes. The relationship between sales volumes and patenting activity for Cephalosporins patentees has been investigated and found to show a. significant correlation between these parameters. As an extension, the USA patenting and sales activity for the leading USA Industrial Corporations (the 1981 Fortune 500) was studied; overall a high correlation was exhibited, but there were notable differences. between different industries. A number of bibliometric studies have been undertaken with a variety of patents data. for a number of techhologies. These studies include the application of Bradford-Zipf plots, other productivity studies and Vector Analysis to patents. Whilst previous studies on journal literature have investigated the applicability of frequency distributions as measures of author productivity, this study has for the first time applied Lotka's Law, Price's Pareto-type Distribution, Simon-Yule Distribution, Shockley's Lognormal Distribution, Borel-Tanner Distribution, Williams Geometric Series, Fisher's Logarithmic Series and the Negative Binomial Distribution to patents data. Theoretical distributions were ascertained using a series of microcomputer programs written in BASIC programming' language. The results indicate that of the distributions investigated, the Negative Binomial most closely fits the observed data when goodness-offit is measured by the Kolmogorov-Smirnov Test

Sustainability in design: now! Challenges and opportunities for design research, education and practice in the XXI century

Copyright @ 2010 Greenleaf PublicationsLeNS project funded by the Asia Link Programme, EuropeAid, European Commission

New Developments in Biotechnology: U.S. Investment in Biotechnology

This special report is the fourth in a series of OTA studies being carried out under an assessment of “New Developments in Biotechnology, ” requested by the House Committee on Energy and Commerce and the House Committee on Science, Space, and Technology. This fourth report in the series describes the levels and types of investment currently being made by the Federal, State, and private sectors. Ten major issues that affect investment were identified