ChemSpider: An Online Chemical Information Resource

Journal of chemical education (Impact Factor: 0.82). 08/2010; DOI: 10.1021/ed100697w

ABSTRACT ChemSpider is a free, online chemical database offering access to physical and chemical properties, molecular structure, spectral data, synthetic methods, safety information, and nomenclature for almost 25 million unique chemical compounds sourced and linked to almost 400 separate data sources on the Web. ChemSpider is quickly becoming the primary chemistry Internet portal and it can be very useful for both chemical teaching and research.

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    Experimental Eye Research 01/2014; · 3.03 Impact Factor
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    ABSTRACT: This work is the first comprehensive report on the quantitative metabolomic composition of the rat lens. Quantitative metabolomic profiles of lenses were acquired with the combined use of high-frequency nuclear magnetic resonance (NMR) and high-performance liquid chromatography with high-resolution mass-spectrometric detection (LC-MS) methods. More than forty low molecular weight compounds found in the lens have been reliably identified and quantified. The most abundant metabolites in the 3-month-old Wistar rat lens are taurine, hypotaurine, lactate, phosphocholine and reduced glutathione. The analysis of age-related changes in the lens metabolomic composition shows a gradual decrease of the content of most metabolites. This decrease is the most pronounced between 1 and 3 months, which probably corresponds to the completion of the lens maturation in one-month-old rats and to the high rate of the young lens growth. The enhanced levels of tryptophan, tyrosine, carnitine, glycerolphosphate, GSH and GSSG were found in lenses of senescence-accelerated OXYS rats; for some metabolites, this effect may probably be attributed to the compensatory response to oxidative stress.
    Experimental Eye Research 06/2014; · 3.03 Impact Factor
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    ABSTRACT: The increase in the volume and heterogeneity of biomedical data sources has motivated researchers to embrace Linked Data (LD) technologies to solve the ensuing integration challenges and enhance in-formation discovery. As an integral part of the EU GRANATUM project, a Linked Biomedical Dataspace (LBDS) was developed to semantically interlink data from multiple sources and augment the design of in silico experiments for cancer chemoprevention drug discovery. The different components of the LBDS facilitate both the bioinformaticians and the biomedical researchers to publish, link, query and visually explore the heterogeneous datasets. We have extensively evaluated the usability of the entire platform. In this paper, we showcase three different workflows depicting real-world scenarios on the use of LBDS by the domain users to intuitively retrieve meaningful information from the integrated sources. We report the important lessons that we learned through the challenges encountered and our accumulated experience during the collaborative processes which would make it easier for LD practitioners to create such dataspaces in other domains. We also provide a concise set of generic recommendations to develop LD platforms useful for drug discovery.
    13th International Semantic Web Conference, Riva Del Garda, Italy; 10/2014


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Jun 1, 2014