Innovative in silico approaches to address avian flu using grid technology

The recent years have seen the emergence of diseases which have spread very quickly all around the world either through human travels like SARS or animal migration like avian flu. Among the biggest challenges raised by infectious emerging diseases, one is related to the constant mutation of the viruses which turns them into continuously moving targets for drug and vaccine discovery. Another challenge is related to the early detection and surveillance of the diseases as new cases can appear just anywhere due to the globalization of exchanges and the circulation of people and animals around the earth, as recently demonstrated by the avian flu epidemics. For 3 years now, a collaboration of teams in Europe and Asia has been exploring some innovative in silico approaches to better tackle avian flu taking advantage of the very large computing resources available on international grid infrastructures. Grids were used to study the impact of mutations on the effectiveness of existing drugs against H5N1 and to find potentially new leads active on mutated strains. Grids allow also the integration of distributed data in a completely secured way. The paper presents how we are currently exploring how to integrate the existing data sources towards a global surveillance network for molecular epidemiology.Comment: 7 pages, submitted to Infectious Disorders - Drug Target

Developing a distributed electronic health-record store for India

The DIGHT project is addressing the problem of building a scalable and highly available information store for the Electronic Health Records (EHRs) of the over one billion citizens of India

Rethinking business models for innovation

One of the major challenges confronted by those in charge of technological innovation involves anticipating the value creation model sufficiently early on,in a highly uncertain context both as far as the technology itself is concerned and the potential market. Today, in many industrial sectors, the innovation boundaries have moved towards projects that are more and more exploratory and fuzzy. The simple optimisation of linear processes of the "stage-gate" type is no longer sufficient to build sustainable competitive advantages. The notion of Business Models, when applied to innovation, enables us to describe how a company creates value through innovation, generally within a business ecosystem, and how the value will be distributed between the actors involved. The authors of this book believe that the notions of Business Modelling and value creation are key to all the dimensions of successful innovation, whether technology, marketing, organisational or economically based. Rethinking Business Models for Innovation: this title describes the relationship between thinking, modelling, and also field-testing. The book is based on a series of nine recent cases of innovation involving company managers, often assisted by researchers (the co-authors of each chapter), and how they built and formalised their Business Models and then tested their strategies. After having discovered the variety of the cases, the reader will understand that every innovation situation generates specific questions about Business Models. However, we feel that we can identify three key issues that arise, more or less, in each of these projects. The chapters in this book build on these issues: the identification of sources of value and revenue models (the notion of value creation), the position of the company in the value-network or ecosystem (the sharing of value) and finally the evolution of Business MoDdels over time (the sustainability and the competitiveness of the company). The last chapter goes over all the contributions, exploring the notion of value in the Business Model approach.business model ; innovation ; value ; entrepreneurial project

Grid technology for biomedical applications

International audienceThe deployment of biomedical applications in a grid environment has started about three years ago in several European projects and national ini-tiatives. These applications have demonstrated that the grid paradigm was rele-vant to the needs of the biomedical community. They have also highlighted that this community had very specific requirements on middleware and needed fur-ther structuring in large collaborations in order to participate to the deployment of grid infrastructures in the coming years. In this paper, we propose several ar-eas where grid technology can today improve research and healthcare. A cru-cial issue is to maximize the cross fertilization among projects in the perspec-tive of an environment where data of medical interest can be stored and made easily available to the different actors of healthcare, the physicians, the health-care centres and administrations, and of course the citizens

WISDOM-II: Screening against multiple targets implicated in malaria using computational grid infrastructures

<p>Abstract</p> <p>Background</p> <p>Despite continuous efforts of the international community to reduce the impact of malaria on developing countries, no significant progress has been made in the recent years and the discovery of new drugs is more than ever needed. Out of the many proteins involved in the metabolic activities of the <it>Plasmodium </it>parasite, some are promising targets to carry out rational drug discovery.</p> <p>Motivation</p> <p>Recent years have witnessed the emergence of grids, which are highly distributed computing infrastructures particularly well fitted for embarrassingly parallel computations like docking. In 2005, a first attempt at using grids for large-scale virtual screening focused on plasmepsins and ended up in the identification of previously unknown scaffolds, which were confirmed in vitro to be active plasmepsin inhibitors. Following this success, a second deployment took place in the fall of 2006 focussing on one well known target, dihydrofolate reductase (DHFR), and on a new promising one, glutathione-S-transferase.</p> <p>Methods</p> <p>In silico drug design, especially vHTS is a widely and well-accepted technology in lead identification and lead optimization. This approach, therefore builds, upon the progress made in computational chemistry to achieve more accurate <it>in silico </it>docking and in information technology to design and operate large scale grid infrastructures.</p> <p>Results</p> <p>On the computational side, a sustained infrastructure has been developed: docking at large scale, using different strategies in result analysis, storing of the results on the fly into MySQL databases and application of molecular dynamics refinement are MM-PBSA and MM-GBSA rescoring. The modeling results obtained are very promising. Based on the modeling results, <it>In vitro </it>results are underway for all the targets against which screening is performed.</p> <p>Conclusion</p> <p>The current paper describes the rational drug discovery activity at large scale, especially molecular docking using FlexX software on computational grids in finding hits against three different targets (PfGST, PfDHFR, PvDHFR (wild type and mutant forms) implicated in malaria. Grid-enabled virtual screening approach is proposed to produce focus compound libraries for other biological targets relevant to fight the infectious diseases of the developing world.</p

Managing Workflows on top of a Cloud Computing Orchestrator for using heterogeneous environments on e-Science

[EN] Scientific workflows (SWFs) are widely used to model processes in e-Science. SWFs are executed by means of workflow management systems (WMSs), which orchestrate the workload on top of computing infrastructures. The advent of cloud computing infrastructures has opened the door of using on-demand infrastructures to complement or even replace local infrastructures. However, new issues have arisen, such as the integration of hybrid resources or the compromise between infrastructure reutilisation and elasticity. In this article, we present an ad hoc solution for managing workflows exploiting the capabilities of cloud orchestrators to deploy resources on demand according to the workload and to combine heterogeneous cloud providers (such as on-premise clouds and public clouds) and traditional infrastructures (clusters) to minimise costs and response time. The work does not propose yet another WMS but demonstrates the benefits of the integration of cloud orchestration when running complex workflows. The article shows several configuration experiments from a realistic comparative genomics workflow called Orthosearch, to migrate memory-intensive workload to public infrastructures while keeping other blocks of the experiment running locally. The article computes running time and cost suggesting best practices.This paper wants to acknowledge the support of the EUBrazilCC project, funded by the European Commission (STREP 614048) and the Brazilian MCT/CNPq N. 13/2012, for the use of its infrastructure. The authors would like also to thank the Spanish 'Ministerio de Economia y Competitividad' for the project 'Clusters Virtuales Elasticos y Migrables sobre Infraestructuras Cloud Hibridas' with reference TIN2013-44390-R.Carrión Collado, AA.; Caballer Fernández, M.; Blanquer Espert, I.; Kotowski, N.; Jardim, R.; Dávila, AMR. (2017). Managing Workflows on top of a Cloud Computing Orchestrator for using heterogeneous environments on e-Science. International Journal of Web and Grid Services. 13(4):375-402. doi:10.1504/IJWGS.2017.10003225S37540213

Proposing a roadmap for HealthGrids

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