Large Scale In Silico Screening on Grid Infrastructures

Large-scale grid infrastructures for in silico drug discovery open opportunities of particular interest to neglected and emerging diseases. In 2005 and 2006, we have been able to deploy large scale in silico docking within the framework of the WISDOM initiative against Malaria and Avian Flu requiring about 105 years of CPU on the EGEE, Auvergrid and TWGrid infrastructures. These achievements demonstrated the relevance of large-scale grid infrastructures for the virtual screening by molecular docking. This also allowed evaluating the performances of the grid infrastructures and to identify specific issues raised by large-scale deployment.Comment: 14 pages, 2 figures, 2 tables, The Third International Life Science Grid Workshop, LSGrid 2006, Yokohama, Japan, 13-14 october 2006, to appear in the proceeding

A perspective on the Healthgrid initiative

This paper presents a perspective on the Healthgrid initiative which involves European projects deploying pioneering applications of grid technology in the health sector. In the last couple of years, several grid projects have been funded on health related issues at national and European levels. A crucial issue is to maximize their cross fertilization in the context of an environment where data of medical interest can be stored and made easily available to the different actors in healthcare, physicians, healthcare centres and administrations, and of course the citizens. The Healthgrid initiative, represented by the Healthgrid association (http://www.healthgrid.org), was initiated to bring the necessary long term continuity, to reinforce and promote awareness of the possibilities and advantages linked to the deployment of GRID technologies in health. Technologies to address the specific requirements for medical applications are under development. Results from the DataGrid and other projects are given as examples of early applications.Comment: 6 pages, 1 figure. Accepted by the Second International Workshop on Biomedical Computations on the Grid, at the 4th IEEE/ACM International Symposium on Cluster Computing and the Grid (CCGrid 2004). Chicago USA, April 200

Data Science and Ebola

Data Science---Today, everybody and everything produces data. People produce large amounts of data in social networks and in commercial transactions. Medical, corporate, and government databases continue to grow. Sensors continue to get cheaper and are increasingly connected, creating an Internet of Things, and generating even more data. In every discipline, large, diverse, and rich data sets are emerging, from astrophysics, to the life sciences, to the behavioral sciences, to finance and commerce, to the humanities and to the arts. In every discipline people want to organize, analyze, optimize and understand their data to answer questions and to deepen insights. The science that is transforming this ocean of data into a sea of knowledge is called data science. This lecture will discuss how data science has changed the way in which one of the most visible challenges to public health is handled, the 2014 Ebola outbreak in West Africa.Comment: Inaugural lecture Leiden Universit

Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences

Recently, a number of organisations have called for open access to scientific information and especially to the data obtained from publicly funded research, among which the Royal Society report and the European Commission press release are particularly notable. It has long been accepted that building research on the foundations laid by other scientists is both effective and efficient. Regrettably, some disciplines, chemistry being one, have been slow to recognise the value of sharing and have thus been reluctant to curate their data and information in preparation for exchanging it. The very significant increases in both the volume and the complexity of the datasets produced has encouraged the expansion of e-Research, and stimulated the development of methodologies for managing, organising, and analysing "big data". We review the evolution of cheminformatics, the amalgam of chemistry, computer science, and information technology, and assess the wider e-Science and e-Research perspective. Chemical information does matter, as do matters of communicating data and collaborating with data. For chemistry, unique identifiers, structure representations, and property descriptors are essential to the activities of sharing and exchange. Open science entails the sharing of more than mere facts: for example, the publication of negative outcomes can facilitate better understanding of which synthetic routes to choose, an aspiration of the Dial-a-Molecule Grand Challenge. The protagonists of open notebook science go even further and exchange their thoughts and plans. We consider the concepts of preservation, curation, provenance, discovery, and access in the context of the research lifecycle, and then focus on the role of metadata, particularly the ontologies on which the emerging chemical Semantic Web will depend. Among our conclusions, we present our choice of the "grand challenges" for the preservation and sharing of chemical information