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  1. Authors: Ksenia Oguievetskaia, Laetitia Martin-Chanas, Artem Vorotyntsev, Olivia Doppelt-Azeroual, Xavier Brotel, Stewart A Adcock, Alexandre G de Brevern, Francois Delfaud and Fabrice Moriaud
    Citation: Journal of Cheminformatics 2010 2(Suppl 1):P29

    This article is part of a Supplement: Volume 2 Supplement 1

  2. Previously, we developed a combined dictionary dubbed Chemlist for the identification of small molecules and drugs in text based on a number of publicly available databases and tested it on an annotated corpus...

    Authors: Kristina M Hettne, Antony J Williams, Erik M van Mulligen, Jos Kleinjans, Valery Tkachenko and Jan A Kors
    Citation: Journal of Cheminformatics 2010 2:3
  3. The virtual screening of large compound databases is an important application of structural-activity relationship models. Due to the high structural diversity of these data sets, it is impossible for machine l...

    Authors: Nikolas Fechner, Andreas Jahn, Georg Hinselmann and Andreas Zell
    Citation: Journal of Cheminformatics 2010 2:2
  4. A molecule editor, that is program for input and editing of molecules, is an indispensable part of every cheminformatics or molecular processing system. This review focuses on a special type of molecule editor...

    Authors: Peter Ertl
    Citation: Journal of Cheminformatics 2010 2:1
  5. There are three main problems associated with the virtual screening of bioassay data. The first is access to freely-available curated data, the second is the number of false positives that occur in the physica...

    Authors: Amanda C Schierz
    Citation: Journal of Cheminformatics 2009 1:21
  6. PubChem is an important public, Web-based information source for chemical and bioactivity information. In order to provide convenient structure search methods on compounds stored in this database, one mandator...

    Authors: Wolf D Ihlenfeldt, Evan E Bolton and Stephen H Bryant
    Citation: Journal of Cheminformatics 2009 1:20
  7. The identification of promising drug leads from a large database of compounds is an important step in the preliminary stages of drug design. Although shape is known to play a key role in the molecular recognit...

    Authors: Vishwesh Venkatraman, Padmasini Ramji Chakravarthy and Daisuke Kihara
    Citation: Journal of Cheminformatics 2009 1:19
  8. Registration, indexing and searching of chemical structures in relational databases is one of the core areas of cheminformatics. However, little detail has been published on the inner workings of search engine...

    Authors: Mark Rijnbeek and Christoph Steinbeck
    Citation: Journal of Cheminformatics 2009 1:17
  9. Ligand-based virtual screening experiments are an important task in the early drug discovery stage. An ambitious aim in each experiment is to disclose active structures based on new scaffolds. To perform these...

    Authors: Andreas Jahn, Georg Hinselmann, Nikolas Fechner and Andreas Zell
    Citation: Journal of Cheminformatics 2009 1:14
  10. Finding one small molecule (query) in a large target library is a challenging task in computational chemistry. Although several heuristic approaches are available using fragment-based chemical similarity searc...

    Authors: Syed Asad Rahman, Matthew Bashton, Gemma L Holliday, Rainer Schrader and Janet M Thornton
    Citation: Journal of Cheminformatics 2009 1:12
  11. The need to have a quantitative estimate of the uncertainty of prediction for QSAR models is steadily increasing, in part because such predictions are being widely distributed as tabulated values disconnected ...

    Authors: Robert D Clark
    Citation: Journal of Cheminformatics 2009 1:11
  12. Since 2004 public cheminformatic databases and their collective functionality for exploring relationships between compounds, protein sequences, literature and assay data have advanced dramatically. In parallel...

    Authors: Christopher Southan, Péter Várkonyi and Sorel Muresan
    Citation: Journal of Cheminformatics 2009 1:10
  13. We report on the implementation of the Spectral Game, a web-based game where players try to match molecules to various forms of interactive spectra including 1D/2D NMR, Mass Spectrometry and Infrared spectra. ...

    Authors: Jean-Claude Bradley, Robert J Lancashire, Andrew SID Lang and Antony J Williams
    Citation: Journal of Cheminformatics 2009 1:9
  14. A method to estimate ease of synthesis (synthetic accessibility) of drug-like molecules is needed in many areas of the drug discovery process. The development and validation of such a method that is able to ch...

    Authors: Peter Ertl and Ansgar Schuffenhauer
    Citation: Journal of Cheminformatics 2009 1:8
  15. In ligand-based screening, as well as in other chemoinformatics applications, one seeks to effectively search large repositories of molecules in order to retrieve molecules that are similar typically to a sing...

    Authors: Ramzi J Nasr, S Joshua Swamidass and Pierre F Baldi
    Citation: Journal of Cheminformatics 2009 1:7
  16. The inverse-QSAR problem seeks to find a new molecular descriptor from which one can recover the structure of a molecule that possess a desired activity or property. Surprisingly, there are very few papers pro...

    Authors: William WL Wong and Forbes J Burkowski
    Citation: Journal of Cheminformatics 2009 1:4