PubChemSR: A search and retrieval tool for PubChem

<p>Abstract</p> <p>Background</p> <p>Recent years have seen an explosion in the amount of publicly available chemical and related biological information. A significant step has been the emergence of PubChem, which contains property information for millions of chemical structures, and acts as a repository of compounds and bioassay screening data for the NIH Roadmap. There is a strong need for tools designed for scientists that permit easy download and use of these data. We present one such tool, PubChemSR.</p> <p>Implementation</p> <p>PubChemSR (Search and Retrieve) is a freely available desktop application written for Windows using Microsoft <it>.NET </it>that is designed to assist scientists in search, retrieval and organization of chemical and biological data from the PubChem database. It employs SOAP web services made available by NCBI for extraction of information from PubChem.</p> <p>Results and Discussion</p> <p>The program supports a wide range of searching techniques, including queries based on assay or compound keywords and chemical substructures. Results can be examined individually or downloaded and exported in batch for use in other programs such as Microsoft Excel. We believe that PubChemSR makes it straightforward for researchers to utilize the chemical, biological and screening data available in PubChem. We present several examples of how it can be used.</p

WENDI: A tool for finding non-obvious relationships between compounds and biological properties, genes, diseases and scholarly publications

<p>Abstract</p> <p>Background</p> <p>In recent years, there has been a huge increase in the amount of publicly-available and proprietary information pertinent to drug discovery. However, there is a distinct lack of data mining tools available to harness this information, and in particular for knowledge discovery across multiple information sources. At Indiana University we have an ongoing project with Eli Lilly to develop web-service based tools for integrative mining of chemical and biological information. In this paper, we report on the first of these tools, called WENDI (Web Engine for Non-obvious Drug Information) that attempts to find non-obvious relationships between a query compound and scholarly publications, biological properties, genes and diseases using multiple information sources.</p> <p>Results</p> <p>We have created an aggregate web service that takes a query compound as input, calls multiple web services for computation and database search, and returns an XML file that aggregates this information. We have also developed a client application that provides an easy-to-use interface to this web service. Both the service and client are publicly available.</p> <p>Conclusions</p> <p>Initial testing indicates this tool is useful in identifying potential biological applications of compounds that are not obvious, and in identifying corroborating and conflicting information from multiple sources. We encourage feedback on the tool to help us refine it further. We are now developing further tools based on this model.</p

Chem2Bio2RDF: a semantic framework for linking and data mining chemogenomic and systems chemical biology data

<p>Abstract</p> <p>Background</p> <p>Recently there has been an explosion of new data sources about genes, proteins, genetic variations, chemical compounds, diseases and drugs. Integration of these data sources and the identification of patterns that go across them is of critical interest. Initiatives such as Bio2RDF and LODD have tackled the problem of linking biological data and drug data respectively using RDF. Thus far, the inclusion of chemogenomic and systems chemical biology information that crosses the domains of chemistry and biology has been very limited</p> <p>Results</p> <p>We have created a single repository called Chem2Bio2RDF by aggregating data from multiple chemogenomics repositories that is cross-linked into Bio2RDF and LODD. We have also created a linked-path generation tool to facilitate SPARQL query generation, and have created extended SPARQL functions to address specific chemical/biological search needs. We demonstrate the utility of Chem2Bio2RDF in investigating polypharmacology, identification of potential multiple pathway inhibitors, and the association of pathways with adverse drug reactions.</p> <p>Conclusions</p> <p>We have created a new semantic systems chemical biology resource, and have demonstrated its potential usefulness in specific examples of polypharmacology, multiple pathway inhibition and adverse drug reaction - pathway mapping. We have also demonstrated the usefulness of extending SPARQL with cheminformatics and bioinformatics functionality.</p

XMPP for cloud computing in bioinformatics supporting discovery and invocation of asynchronous web services

Background: Life sciences make heavily use of the web for both data provision and analysis. However, the increasing amount of available data and the diversity of analysis tools call for machine accessible interfaces in order to be effective. HTTP-based Web service technologies, like the Simple Object Access Protocol (SOAP) and REpresentational State Transfer (REST) services, are today the most common technologies for this in bioinformatics. However, these methods have severe drawbacks, including lack of discoverability, and the inability for services to send status notifications. Several complementary workarounds have been proposed, but the results are ad-hoc solutions of varying quality that can be difficult to use. Results: We present a novel approach based on the open standard Extensible Messaging and Presence Protocol (XMPP), consisting of an extension (IO Data) to comprise discovery, asynchronous invocation, and definition of data types in the service. That XMPP cloud services are capable of asynchronous communication implies that clients do not have to poll repetitively for status, but the service sends the results back to the client upon completion. Implementations for Bioclipse and Taverna are presented, as are various XMPP cloud services in bio- and cheminformatics. Conclusion: XMPP with its extensions is a powerful protocol for cloud services that demonstrate several advantages over traditional HTTP-based Web services: 1) services are discoverable without the need of an external registry, 2) asynchronous invocation eliminates the need for ad-hoc solutions like polling, and 3) input and output types defined in the service allows for generation of clients on the fly without the need of an external semantics description. The many advantages over existing technologies make XMPP a highly interesting candidate for next generation online services in bioinformatics

ChemCalc: a building block for tomorrow’s chemical infrastructure

Web services, as an aspect of cloud computing, are becoming an important part of the general IT infrastructure, and scientific computing is no exception to this trend. We propose a simple approach to develop chemical web services, through which servers could expose the essential data manipulation functionality that students and researchers need for chemical calculations. These services return their results as JSON (JavaScript Object Notation) objects, which facilitates their use for web applications. The ChemCalc project demonstrates this approach: we present 3 web services related with mass spectrometry, namely isotopic distribution simulation, peptide fragmentation simulation and molecular formula determination. We also developed a complete web application based on these 3 web services, taking advantage of modern HTML5 and JavaScript libraries (ChemDoodle and jQuery)

Évaluation de la qualité des documents anciens numérisés

Les travaux de recherche présentés dans ce manuscrit décrivent plusieurs apports au thème de l évaluation de la qualité d images de documents numérisés. Pour cela nous proposons de nouveaux descripteurs permettant de quantifier les dégradations les plus couramment rencontrées sur les images de documents numérisés. Nous proposons également une méthodologie s appuyant sur le calcul de ces descripteurs et permettant de prédire les performances d algorithmes de traitement et d analyse d images de documents. Les descripteurs sont définis en analysant l influence des dégradations sur les performances de différents algorithmes, puis utilisés pour créer des modèles de prédiction à l aide de régresseurs statistiques. La pertinence, des descripteurs proposés et de la méthodologie de prédiction, est validée de plusieurs façons. Premièrement, par la prédiction des performances de onze algorithmes de binarisation. Deuxièmement par la création d un processus automatique de sélection de l algorithme de binarisation le plus performant pour chaque image. Puis pour finir, par la prédiction des performances de deux OCRs en fonction de l importance du défaut de transparence (diffusion de l encre du recto sur le verso d un document). Ce travail sur la prédiction des performances d algorithmes est aussi l occasion d aborder les problèmes scientifiques liés à la création de vérités-terrains et d évaluation de performances.This PhD. thesis deals with quality evaluation of digitized document images. In order to measure the quality of a document image, we propose to create new features dedicated to the characterization of most commons degradations. We also propose to use these features to create prediction models able to predict the performances of different types of document analysis algorithms. The features are defined by analyzing the impact of a specific degradation on the results of an algorithm and then used to create statistical regressors.The relevance of the proposed features and predictions models, is analyzed in several experimentations. The first one aims to predict the performance of different binarization methods. The second experiment aims to create an automatic procedure able to select the best binarization method for each image. At last, the third experiment aims to create a prediction model for two commonly used OCRs. This work on performance prediction algorithms is also an opportunity to discuss the scientific problems of creating ground-truth for performance evaluation.BORDEAUX1-Bib.electronique (335229901) / SudocSudocFranceF