XML in Motion from Genome to Drug

Information technology (IT) has emerged as a central to the solution of contemporary genomics and drug discovery problems. Researchers involved in genomics, proteomics, transcriptional profiling, high throughput structure determination, and in other sub-disciplines of bioinformatics have direct impact on this IT revolution. As the full genome sequences of many species, data from structural genomics, micro-arrays, and proteomics became available, integration of these data to a common platform require sophisticated bioinformatics tools. Organizing these data into knowledgeable databases and developing appropriate software tools for analyzing the same are going to be major challenges. XML (eXtensible Markup Language) forms the backbone of biological data representation and exchange over the internet, enabling researchers to aggregate data from various heterogeneous data resources. The present article covers a comprehensive idea of the integration of XML on particular type of biological databases mainly dealing with sequence-structure-function relationship and its application towards drug discovery. This e-medical science approach should be applied to other scientific domains and the latest trend in semantic web applications is also highlighted

Experiência de utilização de XML no SMS.

XML e sua utilização em aplicações de bioinformática. Utilização de XML no módulo JPD do SMS. Discussão e trabalhos futuros.bitstream/CNPTIA/9891/1/comuntec32.pdfAcesso em: 30 maio 2008

A web services choreography scenario for interoperating bioinformatics applications

BACKGROUND: Very often genome-wide data analysis requires the interoperation of multiple databases and analytic tools. A large number of genome databases and bioinformatics applications are available through the web, but it is difficult to automate interoperation because: 1) the platforms on which the applications run are heterogeneous, 2) their web interface is not machine-friendly, 3) they use a non-standard format for data input and output, 4) they do not exploit standards to define application interface and message exchange, and 5) existing protocols for remote messaging are often not firewall-friendly. To overcome these issues, web services have emerged as a standard XML-based model for message exchange between heterogeneous applications. Web services engines have been developed to manage the configuration and execution of a web services workflow. RESULTS: To demonstrate the benefit of using web services over traditional web interfaces, we compare the two implementations of HAPI, a gene expression analysis utility developed by the University of California San Diego (UCSD) that allows visual characterization of groups or clusters of genes based on the biomedical literature. This utility takes a set of microarray spot IDs as input and outputs a hierarchy of MeSH Keywords that correlates to the input and is grouped by Medical Subject Heading (MeSH) category. While the HTML output is easy for humans to visualize, it is difficult for computer applications to interpret semantically. To facilitate the capability of machine processing, we have created a workflow of three web services that replicates the HAPI functionality. These web services use document-style messages, which means that messages are encoded in an XML-based format. We compared three approaches to the implementation of an XML-based workflow: a hard coded Java application, Collaxa BPEL Server and Taverna Workbench. The Java program functions as a web services engine and interoperates with these web services using a web services choreography language (BPEL4WS). CONCLUSION: While it is relatively straightforward to implement and publish web services, the use of web services choreography engines is still in its infancy. However, industry-wide support and push for web services standards is quickly increasing the chance of success in using web services to unify heterogeneous bioinformatics applications. Due to the immaturity of currently available web services engines, it is still most practical to implement a simple, ad-hoc XML-based workflow by hard coding the workflow as a Java application. For advanced web service users the Collaxa BPEL engine facilitates a configuration and management environment that can fully handle XML-based workflow

Encoding, Storing and Searching of Analytical Properties and Assigned Metabolite Structures

Informationen über Metabolite und andere kleine organische Moleküle sind von entscheidender Bedeutung in vielen verschiedenen Bereichen der Naturwissenschaften. Sie spielen z.B. eine entscheidende Rolle in metabolischen Netzwerken und das Wissen über ihre Eigenschaften, hilft komplexe biologische Prozesse und komplette biologische Systeme zu verstehen. Da in biologischen und chemischen Laboren täglich Daten anfallen, welche diese Moleküle beschreiben, existiert eine umfassende Datengrundlage, die sich kontinuierlich erweitert. Um Wissenschaftlern die Verarbeitung, den Austausch, die Archivierung und die Suche innerhalb dieser Informationen unter Erhaltung der semantischen Zusammenhänge zu ermöglichen, sind komplexe Softwaresysteme und Datenformate nötig. Das Ziel dieses Projektes bestand darin, Anwendungen und Algorithmen zu entwickeln, welche für die effiziente Kodierung, Sammlung, Normalisierung und Analyse molekularer Daten genutzt werden können. Diese sollen Wissenschaftler bei der Strukturaufklärung, der Dereplikation, der Analyse von molekularen Wechselwirkungen und bei der Veröffentlichung des so gewonnenen Wissens unterstützen. Da die direkte Beschreibung der Struktur und der Funktionsweise einer unbekannten Verbindung sehr schwierig und aufwändig ist, wird dies hauptsächlich indirekt, mit Hilfe beschreibender Eigenschaften erreicht. Diese werden dann zur Vorhersage struktureller und funktioneller Charakteristika genutzt. In diesem Zusammenhang wurden Programmmodule entwickelt, welche sowohl die Visualisierung von Struktur- und Spektroskopiedaten, die gegliederte Darstellung und Veränderung von Metadaten und Eigenschaften, als auch den Import und Export von verschiedenen Datenformaten erlauben. Diese wurden durch Methoden erweitert, welche es ermöglichen, die gewonnenen Informationen weitergehend zu analysieren und Struktur- und Spektroskopiedaten einander zuzuweisen. Außerdem wurde ein System zur strukturierten Archivierung und Verwaltung großer Mengen molekularer Daten und spektroskopischer Informationen, unter Beibehaltung der semantischen Zusammenhänge, sowohl im Dateisystem, als auch in Datenbanken, entwickelt. Um die verlustfreie Speicherung zu gewährleisten, wurde ein offenes und standardisiertes Datenformat definiert (CMLSpect). Dieses erweitert das existierende CML (Chemical Markup Language) Vokabular und erlaubt damit die einfache Handhabung von verknüpften Struktur- und Spektroskopiedaten. Die entwickelten Anwendungen wurden in das Bioclipse System für Bio- und Chemoinformatik eingebunden und bieten dem Nutzer damit eine hochqualitative Benutzeroberfläche und dem Entwickler eine leicht zu erweiternde modulare Programmarchitektur

APPLICATION OF WEBGIS-BASED SPATIAL DATA INVENTORY

The main purpose of this study was to establish an inventory application based on Web GIS spatial data that facilitated the user to manage spatial data in an integrated way. The method used in the development of the system was waterfall model of SDLC (System Development Life Cycle). Modeling systems analysis and design used to UML (Unified Modeling Language). The results of the analysis and design of the system implemented through language PHP (Hypertext Processor) and MySQL (My Structured Query Language). This software had the ability to extract digital data in GML (Geographic Markup Language)format, store spatial data in a WKT (Well-Known Text) format, and present spatial data in vector format that completed by legend and some facilities, such as: zoom in , zoom out, zoom to max extent, layer switcher, scale, scale line, mouse position, drawing tools, and a popup window. Based testing had been done; the system could handle spatial data management which included: storage and presentation of spatial data in vector format