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  1. Herbal medicine has long been viewed as a valuable asset for potential new drug discovery and herbal ingredients’ metabolites, especially the in vivo metabolites were often found to gain better pharmacological, p...

    Authors: Hong Kang, Kailin Tang, Qi Liu, Yi Sun, Qi Huang, Ruixin Zhu, Jun Gao, Duanfeng Zhang, Chenggang Huang and Zhiwei Cao
    Citation: Journal of Cheminformatics 2013 5:28
  2. With the growing popularity of using QSAR predictions towards regulatory purposes, such predictive models are now required to be strictly validated, an essential feature of which is to have the model’s Applica...

    Authors: Faizan Sahigara, Davide Ballabio, Roberto Todeschini and Viviana Consonni
    Citation: Journal of Cheminformatics 2013 5:27
  3. Multidisciplinary integrated research requires the ability to couple thediverse sets of data obtained from a range of complex experiments andcomputer simulations. Integrating data requires semantically richinf...

    Authors: Wibe A de Jong, Andrew M Walker and Marcus D Hanwell
    Citation: Journal of Cheminformatics 2013 5:25
  4. A molecule editor, i.e. a program facilitating graphical input and interactive editing of molecules, is an indispensable part of every cheminformatics or molecular processing system. Today, when a web browser ...

    Authors: Bruno Bienfait and Peter Ertl
    Citation: Journal of Cheminformatics 2013 5:24
  5. Making data available as Linked Data using Resource Description Framework (RDF) promotes integration with other web resources. RDF documents can natively link to related data, and others can link back using Un...

    Authors: Egon L Willighagen, Andra Waagmeester, Ola Spjuth, Peter Ansell, Antony J Williams, Valery Tkachenko, Janna Hastings, Bin Chen and David J Wild
    Citation: Journal of Cheminformatics 2013 5:23
  6. There is a growing body of literature describing the properties of marketed drugs, the concept of drug-likeness and the vastness of chemical space. In that context, enumerative combinatorics with simple atomic...

    Authors: Melvin J Yu
    Citation: Journal of Cheminformatics 2013 5:19
  7. The acid dissociation constant p K a is a very important molecular property, and there is a strong interest in the development of reliable and fast methods for p K ...

    Authors: Radka Svobodová Vařeková, Stanislav Geidl, Crina-Maria Ionescu, Ondřej Skřehota, Tomáš Bouchal, David Sehnal, Ruben Abagyan and Jaroslav Koča
    Citation: Journal of Cheminformatics 2013 5:18
  8. Authors: Lars Packschies, Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, André Brinkmann, Ines dos Santos Vieira, Gregor Fels, Sandra Gesing, Richard Grunzke, Sonja Herres-Pawlis, Oliver Kohlbacher, Jens Krüger, Martin Kruse, Ulrich Lang, Ralph Müller-Pfefferkorn, Patrick Schäfer…
    Citation: Journal of Cheminformatics 2013 5(Suppl 1):O3

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