Nanoinformatics knowledge infrastructures: bringing efficient information management to nanomedical research

Abstract

Nanotechnology represents an area of particular promise and significant opportunity across multiple scientific disciplines. Ongoing nanotechnology research ranges from the characterization of nanoparticles and nanomaterials to the analysis and processing of experimental data seeking correlations between nanoparticles and their functionalities and side effects. Due to their special properties, nanoparticles are suitable for cellular-level diagnostics and therapy, offering numerous applications in medicine, e.g. development of biomedical devices, tissue repair, drug delivery systems and biosensors. In nanomedicine, recent studies are producing large amounts of structural and property data, highlighting the role for computational approaches in information management. While in vitro and in vivo assays are expensive, the cost of computing is falling. Furthermore, improvements in the accuracy of computational methods (e.g. data mining, knowledge discovery, modeling and simulation) have enabled effective tools to automate the extraction, management and storage of these vast data volumes. Since this information is widely distributed, one major issue is how to locate and access data where it resides (which also poses data-sharing limitations). The novel discipline of nanoinformatics addresses the information challenges related to nanotechnology research. In this paper, we summarize the needs and challenges in the field and present an overview of extant initiatives and efforts.

Figure 1

Top terms that appear in research publications related to nanomedicine

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Number of publications with nano-prefixed terms in the title published over the last 20 years (1992–2011), following previous studies (Braun et al 1997, Huang et al 2003, Hullman and Meyer 2003, Lee et al 2006). Source: Web of Knowledge (Thomson Reuters).

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Example of nanoparticle record in the CSN: a 3D representation of a fullerene (DF1-mini)

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Video simulating the water molecular dynamics of DF1-mini in the CSN

Figure 5

Comparison of the NNI investment distribution (2011–2013) into the different nano areas between two US governmental agencies: the NSF (covering general research on nanotechnology) and the NIH (focused on nanomedicine). Source: NNI Dashboard

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The NanoPortal: A hypothetical, multidisciplinary, open infrastructure enabling uniform access to a myriad of resources on nanotechnology

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Schematic representation of the main components of the infrastructure and their interconnections