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  1. The use of 3-D similarity techniques in the analysis of biological data and virtual screening is pervasive, but what is a biologically meaningful 3-D similarity value? Can one find statistically significant se...

    Authors: Sunghwan Kim, Evan E Bolton and Stephen H Bryant
    Citation: Journal of Cheminformatics 2011 3:26
  2. Due to recent advances in data storage and sharing for further data processing in predictive toxicology, there is an increasing need for flexible data representations, secure and consistent data curation and a...

    Authors: Xin Fu, Anna Wojak, Daniel Neagu, Mick Ridley and Kim Travis
    Citation: Journal of Cheminformatics 2011 3:24
  3. The performance of 3D-based virtual screening similarity functions is affected by the applied conformations of compounds. Therefore, the results of 3D approaches are often less robust than 2D approaches. The a...

    Authors: Andreas Jahn, Lars Rosenbaum, Georg Hinselmann and Andreas Zell
    Citation: Journal of Cheminformatics 2011 3:23
  4. Over the past several centuries, chemistry has permeated virtually every facet of human lifestyle, enriching fields as diverse as medicine, agriculture, manufacturing, warfare, and electronics, among numerous ...

    Authors: Leonid L Chepelev and Michel Dumontier
    Citation: Journal of Cheminformatics 2011 3:20
  5. There is an abundance of information about drugs available on the Web. Data sources range from medicinal chemistry results, over the impact of drugs on gene expression, to the outcomes of drugs in clinical tri...

    Authors: Matthias Samwald, Anja Jentzsch, Christopher Bouton, Claus Stie Kallesøe, Egon Willighagen, Janos Hajagos, M Scott Marshall, Eric Prud'hommeaux, Oktie Hassanzadeh, Elgar Pichler and Susie Stephens
    Citation: Journal of Cheminformatics 2011 3:19
  6. The primary method for scientific communication is in the form of published scientific articles and theses which use natural language combined with domain-specific terminology. As such, they contain free owing...

    Authors: Lezan Hawizy, David M Jessop, Nico Adams and Peter Murray-Rust
    Citation: Journal of Cheminformatics 2011 3:17
  7. Since the classic Hopkins and Groom druggable genome review in 2002, there have been a number of publications updating both the hypothetical and successful human drug target statistics. However, listings of re...

    Authors: Christopher Southan, Kiran Boppana, Sarma ARP Jagarlapudi and Sorel Muresan
    Citation: Journal of Cheminformatics 2011 3:14
  8. PubChem is a free and open public resource for the biological activities of small molecules. With many tens of millions of both chemical structures and biological test results, PubChem is a sizeable system wit...

    Authors: Evan E Bolton, Sunghwan Kim and Stephen H Bryant
    Citation: Journal of Cheminformatics 2011 3:13
  9. Virtual (computational) screening is an increasingly important tool for drug discovery. AutoDock is a popular open-source application for performing molecular docking, the prediction of ligand-receptor interac...

    Authors: Andrew P Norgan, Paul K Coffman, Jean-Pierre A Kocher, David J Katzmann and Carlos P Sosa
    Citation: Journal of Cheminformatics 2011 3:12
  10. Authors: I Sushko, AK Pandey, S Novotarskyi, R Körner, M Rupp, W Teetz, S Brandmaier, A Abdelaziz, VV Prokopenko, VY Tanchuk, R Todeschini, A Varnek, G Marcou, P Ertl, V Potemkin, M Grishina…
    Citation: Journal of Cheminformatics 2011 3(Suppl 1):P20

    This article is part of a Supplement: Volume 3 Supplement 1

  11. Authors: G Birkenheuer, D Blunk, S Breuers, A Brinkmann, I dos Santos Vieira, G Fels, S Gesing, R Grunzke, S Herres-Pawlis, O Kohlbacher, N Kruber, J Krüger, U Lang, L Packschies, R Müller-Pfefferkorn, P Schäfer…
    Citation: Journal of Cheminformatics 2011 3(Suppl 1):P14

    This article is part of a Supplement: Volume 3 Supplement 1