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  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. This article coincides with the 40 year anniversary of the first published works devoted to the creation of algorithms for computer-aided structure elucidation (CASE). The general principles on which CASE meth...

    Authors: Mikhail Elyashberg, Kirill Blinov, Sergey Molodtsov, Yegor Smurnyy, Antony J Williams and Tatiana Churanova
    Citation: Journal of Cheminformatics 2009 1:3
  9. The advent of the Internet has been the impetus for the Open Access movement, a movement focused on expanding access to information principally by reducing the costs of journals. I argue here that the Open Acc...

    Authors: Steven M Bachrach
    Citation: Journal of Cheminformatics 2009 1:2