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  1. Authors: Johannes Kirchmair, Andrew Howlett, Julio Peironcely, Daniel S Murrell, Mark Williamson, Samuel E Adams, Thomas Hankemeier, Leo van Buren, Guus Duchateau, Werner Klaffke and Robert C Glen
    Citation: Journal of Cheminformatics 2013 5(Suppl 1):O12

    This article is part of a Supplement: Volume 5 Supplement 1

  2. The Pubchem Database is a large-scale resource for chemical information, containing millions of chemical compound activities derived by high-throughput screening (HTS). The ability to extract characteristic su...

    Authors: Naoto Takada, Norihito Ohmori and Takashi Okada
    Citation: Journal of Cheminformatics 2013 5:15
  3. The identification of small molecules from mass spectrometry (MS) data remains a major challenge in the interpretation of MS data. This review covers the computational aspects of identifying small molecules, from...

    Authors: Kerstin Scheubert, Franziska Hufsky and Sebastian Böcker
    Citation: Journal of Cheminformatics 2013 5:12
  4. Natural products are considered a rich source of new chemical structures that may lead to the therapeutic agents in all major disease areas. About 50% of the drugs introduced in the market in the last 20 years...

    Authors: Sunil Sagar, Mandeep Kaur, Aleksandar Radovanovic and Vladimir B Bajic
    Citation: Journal of Cheminformatics 2013 5:11
  5. One of the main topics in the development of quantitative structure-property relationship (QSPR) predictive models is the identification of the subset of variables that represent the structure of a molecule an...

    Authors: Ana L Teixeira, João P Leal and Andre O Falcao
    Citation: Journal of Cheminformatics 2013 5:9
  6. Solvation free energy is a fundamental thermodynamic quantity that should be determined to estimate various physicochemical properties of a molecule and the desolvation cost for its binding to macromolecular r...

    Authors: Hwanho Choi, Hongsuk Kang and Hwangseo Park
    Citation: Journal of Cheminformatics 2013 5:8
  7. Since its public introduction in 2005 the IUPAC InChI chemical structure identifier standard has become the international, worldwide standard for defined chemical structures. This article will describe the ext...

    Authors: Stephen Heller, Alan McNaught, Stephen Stein, Dmitrii Tchekhovskoi and Igor Pletnev
    Citation: Journal of Cheminformatics 2013 5:7
  8. This article is an attempt to construct a chemical datument as a means of presenting insights into chemical phenomena in a scientific journal. An exploration of the interactions present in a small fragment of ...

    Authors: Henry S Rzepa
    Citation: Journal of Cheminformatics 2013 5:6
  9. In order to better understand the structural features of natural compounds from traditional Chinese medicines, the scaffold architectures of drug-like compounds in MACCS-II Drug Data Report (MDDR), non-drug-li...

    Authors: Sheng Tian, Youyong Li, Junmei Wang, Xiaojie Xu, Lei Xu, Xiaohong Wang, Lei Chen and Tingjun Hou
    Citation: Journal of Cheminformatics 2013 5:5
  10. UniChem is a freely available compound identifier mapping service on the internet, designed to optimize the efficiency with which structure-based hyperlinks may be built and maintained between chemistry-based ...

    Authors: Jon Chambers, Mark Davies, Anna Gaulton, Anne Hersey, Sameer Velankar, Robert Petryszak, Janna Hastings, Louisa Bellis, Shaun McGlinchey and John P Overington
    Citation: Journal of Cheminformatics 2013 5:3