Nanoinformatics: developing new computing applications for nanomedicine

Nanoinformatics has recently emerged to address the need of computing applications at the nano level. In this regard, the authors have participated in various initiatives to identify its concepts, foundations and challenges. While nanomaterials open up the possibility for developing new devices in many industrial and scientific areas, they also offer breakthrough perspectives for the prevention, diagnosis and treatment of diseases. In this paper, we analyze the different aspects of nanoinformatics and suggest five research topics to help catalyze new research and development in the area, particularly focused on nanomedicine. We also encompass the use of informatics to further the biological and clinical applications of basic research in nanoscience and nanotechnology, and the related concept of an extended ?nanotype? to coalesce information related to nanoparticles. We suggest how nanoinformatics could accelerate developments in nanomedicine, similarly to what happened with the Human Genome and other -omics projects, on issues like exchanging modeling and simulation methods and tools, linking toxicity information to clinical and personal databases or developing new approaches for scientific ontologies, among many others

Integration and mining of malaria molecular, functional and pharmacological data: how far are we from a chemogenomic knowledge space?

The organization and mining of malaria genomic and post-genomic data is highly motivated by the necessity to predict and characterize new biological targets and new drugs. Biological targets are sought in a biological space designed from the genomic data from Plasmodium falciparum, but using also the millions of genomic data from other species. Drug candidates are sought in a chemical space containing the millions of small molecules stored in public and private chemolibraries. Data management should therefore be as reliable and versatile as possible. In this context, we examined five aspects of the organization and mining of malaria genomic and post-genomic data: 1) the comparison of protein sequences including compositionally atypical malaria sequences, 2) the high throughput reconstruction of molecular phylogenies, 3) the representation of biological processes particularly metabolic pathways, 4) the versatile methods to integrate genomic data, biological representations and functional profiling obtained from X-omic experiments after drug treatments and 5) the determination and prediction of protein structures and their molecular docking with drug candidate structures. Progresses toward a grid-enabled chemogenomic knowledge space are discussed.Comment: 43 pages, 4 figures, to appear in Malaria Journa

Mining the biomedical literature to predict shared drug targets in drugbank

The current drug development pipelines are characterised by long processes with high attrition rates and elevated costs. More than 80% of new compounds fail in the later stages of testing due to severe side-effects caused by unknown biomolecular targets of the compounds. In this work, we present a measure that can predict shared targets for drugs in DrugBank through large scale analysis of the biomedical literature. We show that using MeSH ontology terms can accurately describe the drugs and that appropriate use of the MeSH ontological structure can determine pairwise drug similarity.Sociedad Argentina de Informática e Investigación Operativa (SADIO

Discovery Is Never By Chance: Designing for (Un)Serendipity

Serendipity has a long tradition in the history of science as having played a key role in many significant discoveries. Computer scientists, valuing the role of serendipity in discovery, have attempted to design systems that encourage serendipity. However, that research has focused primarily on only one aspect of serendipity: that of chance encounters. In reality, for serendipity to be valuable chance encounters must be synthesized into insight. In this paper we show, through a formal consideration of serendipity and analysis of how various systems have seized on attributes of interpreting serendipity, that there is a richer space for design to support serendipitous creativity, innovation and discovery than has been tapped to date. We discuss how ideas might be encoded to be shared or discovered by ‘association-hunting’ agents. We propose considering not only the inventor’s role in perceiving serendipity, but also how that inventor’s perception may be enhanced to increase the opportunity for serendipity. We explore the role of environment and how we can better enable serendipitous discoveries to find a home more readily and immediately

Mining the biomedical literature to predict shared drug targets in drugbank

The current drug development pipelines are characterised by long processes with high attrition rates and elevated costs. More than 80% of new compounds fail in the later stages of testing due to severe side-effects caused by unknown biomolecular targets of the compounds. In this work, we present a measure that can predict shared targets for drugs in DrugBank through large scale analysis of the biomedical literature. We show that using MeSH ontology terms can accurately describe the drugs and that appropriate use of the MeSH ontological structure can determine pairwise drug similarity.Sociedad Argentina de Informática e Investigación Operativa (SADIO

The Control Fallacy: Why OA Out-Innovates the Alternative

This article examines the relationship between Open Access to the scholarly literature and innovation. It traces the ideas of "end to end" network principles in the Internet and the World Wide Web and applies them to the scholarly biomedical literature. And the article argues for the importance of relieving not just price barriers but permission barriers