Nanoinformatics workshop report: Current resources, community needs, and the proposal of a collaborative framework for data sharing and information integration.
ABSTRACT The quantity of information on nanomaterial properties and behavior continues to grow rapidly. Without a concerted effort to collect, organize and mine disparate information coming out of current research efforts, the value and effective use of this information will be limited at best. Data will not be translated to knowledge. At worst, erroneous conclusions will be drawn and future research may be misdirected. Nanoinformatics can be a powerful approach to enhance the value of global information in nanoscience and nanotechnology. Much progress has been made through grassroots efforts in nanoinformatics resulting in a multitude of resources and tools for nanoscience researchers. In 2012, the nanoinformatics community believed it was important to critically evaluate and refine currently available nanoinformatics approaches in order to best inform the science and support the future of predictive nanotechnology. The Greener Nano 2012: Nanoinformatics Tools and Resources Workshop brought together informatics groups with materials scientists active in nanoscience research to evaluate and reflect on the tools and resources that have recently emerged in support of predictive nanotechnology. The workshop goals were to establish a better understanding of current nanoinformatics approaches and to clearly define immediate and projected informatics infrastructure needs of the nanotechnology community. The theme of nanotechnology environmental health and safety (nanoEHS) was used to provide real-world, concrete examples on how informatics can be utilized to advance our knowledge and guide nanoscience. The benefit here is that the same properties that impact the performance of products could also be the properties that inform EHS. From a decision management standpoint, the dual use of such data should be considered a priority. Key outcomes include a proposed collaborative framework for data collection, data sharing and information integration.
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ABSTRACT: Engineered nanoparticles (ENPs) are being extensively used in a great variety of application with a pace that is increasingly growing. The evaluation of the biological effects of ENPs is of outmost importance and for that experimental and most recently computational methods have been suggested. In an effort to computationally explore available datasets that will lead to ready-to-use applications we have developed and validated a QNAR model for the prediction of the cellular uptake of nanoparticles in pancreatic cancer cells. Our insilico workflow was made available online through Enalos InSilicoNano platform (http://enalos.insilicotox.com/QNAR_PaCa2/), a web service based solely on open source and freely available software that was developed with the purpose to make our model available to the interested user wishing to generate evidence on potential biological effects in the decision making framework. This web service will facilitate the computer aided nanoparticles design as it can serve as a source of activity prediction for novel nano-structures. To demonstrate the usefulness of the web service we have exploited the whole PubChem database within a virtual screening framework and then used Enalos InSilicoNano platform to identify novel potent nanoparticles from a prioritized list of compounds.RSC Advances 09/2014; 4(92). DOI:10.1039/C4RA07756C · 3.71 Impact Factor