Context, social and economic issues
The economic implications of the bioinformatics sector were evaluated in 2005 by Business Communications Company [BCC05]. Rapid growth is forecast in the global bioinformatics market, with a value of approximately 3 billion euros in 2010 (see Figure below), and average annual growth of almost 16%.
Figure: Evaluation of the global bioinformatics [BCC05].
The report describes growth in the field of biological information as “explosive”. The most dynamic market among the three segments identified concerns analytical software and services (the others being content and IT infrastructure), which is precisely the subject of the present project. As the report underlines, bioinformatics penetrates many other areas of the life sciences, notably the discovery of new drugs, molecular medicine, agriculture and comparative studies, all of which have relationships with our project. We are particularly targeting the development of improved and advanced tools for analysing and exploiting biological data in order to develop new therapeutic molecules. This is a segment in which a large requirement exists, with estimated average annual growth of 21.2% of 444.7 million USD in 2005 and 1.16 billion in 2010. The role of informatics is also stressed, with growth in the corresponding market and in services. The pharmaceutical industry is one of the main users of these techniques and it is estimated that bioinformatics methods could cut the annual cost of drug design by 33%, and reduce the time necessary for new remedies to be discovered by 30%. Expenditures in this sector are rising.
The social impact is also strong, as highlighted by Wolf and Pieper: "Biological sciences are undergoing a revolution. High-performance computing has accelerated the transition from hypothesis-driven to design-driven research at all scales, and computational simulation of biological systems is now driving the direction of biological experimentation and the generation of insights" [EXA10].
In Materials Science, a similarly “explosive” growth describes the use of numerical simulations in combination with solid-state NMR to understand the molecular-level structure of solids. This trend is reflected in all three major types of simulations in the field:
- the simulations of complex NMR experiments using model systems of a few nuclear spins (up to 10): the open-source codes SIMPSON [BAK00], and SPINEVOLUTION [VES06] have collected 615 and 89 citations of the reference articles since 2000 and 2006, respectively.[1]
- the modeling of experimental spectra for the extraction of NMR parameters: the free program DMfit [MAS02], developed at the CEMHTI Orléans, has over 2570 registered users, and 850 citations of the reference paper since 2002.
- the calculation of NMR parameters from quantum chemistry, with exponential growth of the number of citations of the paper [PIC01] describing the principle of the computation of NMR chemical shifts, an interaction that is characteristic of the molecular structure, using density functional theory (DFT) in periodic boundary conditions.
Figure : Citations of the reference articles of numerical simulations for solid-state NMR.
Finally, we can highlight the strategy of the European and International research institutions: while research on virtual reality and immersive environments has traditionally benefited from public funding, in recent years government funding has ramped up significantly to also support research in data visualization and visual analytics. For example, in the United States, the National Science Foundation (NSF) and the Department of Homeland Security have created the National Visualization and Analytics Center (NVAC) and are funding the FODAVA [FOD10] program (Foundations of Data and Visual Analytics). FODAVA is led by Georgia Tech and has eight partner universities including Stanford University, University of Illinois at Urbana-Champaign, and Cornell University. In the UK, the Visual Analytics Consortium (UKVAC) is a similar initiative, gathering five universities. While the European Union has not issued specific calls in that area yet, it is funding the coordinated action VisMaster [VIS10] whose goal is to define a roadmap for visual analytics research and set the stage for follow-up actions.