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Collaborative development of predictive toxicology applications
Barry Hardy, Nicki Douglas, Christoph Helma, Micha Rautenberg, Nina Jeliazkova, Vedrin Jeliazkov, Ivelina Nikolova, Romualdo Benigni, Olga Tcheremenskaia, Stefan Kramer, Tobias Girschick, Fabian Buchwald, Joerg Wicker, Andreas Karwath, Martin Gutlein, Andreas Maunz, Haralambos Sarimveis, Georgia Melagraki, Antreas Afantitis, Pantelis Sopasakis, David Gallagher, Vladimir Poroikov, Dmitry Filimonov, Alexey Zakharov, Alexey Lagunin, Tatyana Gloriozova, Sergey Novikov, Natalia Skvortsova, Dmitry Druzhilovsky, Sunil Chawla, Indira Ghosh, Surajit Ray, Hitesh Patel, Sylvia Escher
Journal of Cheminformatics 2010, 2:7 (31 August 2010)
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Research article
Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining
Kristina M Hettne, Antony J Williams, Erik M van Mulligen, Jos Kleinjans, Valery Tkachenko, Jan A Kors
Journal of Cheminformatics 2010, 2:3 (23 March 2010)
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Research article
Estimation of the applicability domain of kernel-based machine learning models for virtual screening
Nikolas Fechner, Andreas Jahn, Georg Hinselmann, Andreas Zell
Journal of Cheminformatics 2010, 2:2 (11 March 2010)
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Research article
Interpretable correlation descriptors for quantitative structure-activity relationships
Benson M Spowage, Craig L Bruce, Jonathan D Hirst
Journal of Cheminformatics 2009, 1:22 (24 December 2009)
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Research article
Virtual screening of bioassay data
Amanda C Schierz
Journal of Cheminformatics 2009, 1:21 (22 December 2009)
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Research article
Application of 3D Zernike descriptors to shape-based ligand similarity searching
Vishwesh Venkatraman, Padmasini Ramji Chakravarthy, Daisuke Kihara
Journal of Cheminformatics 2009, 1:19 (17 December 2009)
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Research article
Software platform virtualization in chemistry research and university teaching
Tobias Kind, Tim Leamy, Julie A Leary, Oliver Fiehn
Journal of Cheminformatics 2009, 1:18 (16 November 2009)
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Research article
Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock
Zsolt Bikadi, Eszter Hazai
Journal of Cheminformatics 2009, 1:15 (11 September 2009)
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Research article
Optimal assignment methods for ligand-based virtual screening
Andreas Jahn, Georg Hinselmann, Nikolas Fechner, Andreas Zell
Journal of Cheminformatics 2009, 1:14 (25 August 2009)
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Research article
DPRESS: Localizing estimates of predictive uncertainty
Robert D Clark
Journal of Cheminformatics 2009, 1:11 (14 July 2009)
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Research article
Quantitative assessment of the expanding complementarity between public and commercial databases of bioactive compounds
Christopher Southan, Péter Várkonyi, Sorel Muresan
Journal of Cheminformatics 2009, 1:10 (6 July 2009)
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Research article
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
Peter Ertl, Ansgar Schuffenhauer
Journal of Cheminformatics 2009, 1:8 (10 June 2009)
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Research article
Large scale study of multiple-molecule queries
Ramzi J Nasr, S Joshua Swamidass, Pierre F Baldi
Journal of Cheminformatics 2009, 1:7 (4 June 2009)
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Research article
Combining docking with pharmacophore filtering for improved virtual screening
Megan L Peach, Marc C Nicklaus
Journal of Cheminformatics 2009, 1:6 (20 May 2009)
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Research article
Evaluation of a Bayesian inference network for ligand-based virtual screening
Beining Chen, Christoph Mueller, Peter Willett
Journal of Cheminformatics 2009, 1:5 (29 April 2009)
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Research article
A constructive approach for discovering new drug leads: Using a kernel methodology for the inverse-QSAR problem
William WL Wong, Forbes J Burkowski
Journal of Cheminformatics 2009, 1:4 (28 April 2009)
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Research article
Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream
Mikhail Elyashberg, Kirill Blinov, Sergey Molodtsov, Yegor Smurnyy, Antony J Williams, Tatiana Churanova
Journal of Cheminformatics 2009, 1:3 (17 March 2009)
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