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Browse Journal of Cheminformatics by date
| | Latest supplements
Volume 2 Suppl 1
Meeting abstracts
Goslar, Germany. 8-10 November 2009
| Latest articles  [more info]
| Research article
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)
[Abstract] [Provisional PDF]
Software
WENDI: A tool for finding non-obvious relationships between compounds and biological properties, genes, diseases and scholarly publications
Qian Zhu, Michael S Lajiness, Ying Ding, David J Wild
Journal of Cheminformatics 2010, 2:6 (20 August 2010)
[Abstract] [Provisional PDF] [PubMed] [Related articles]
Methodology
Towards interoperable and reproducible QSAR analyses: Exchange of datasets
Ola Spjuth, Egon L Willighagen, Rajarshi Guha, Martin Eklund, Jarl ES Wikberg
Journal of Cheminformatics 2010, 2:5 (30 June 2010)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
Correction
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, 2:4 (3 June 2010)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
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)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
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)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
Review
Molecular structure input on the web
Peter Ertl
Journal of Cheminformatics 2010, 2:1 (2 February 2010)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles] [1 comment]
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)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
Research article
Virtual screening of bioassay data
Amanda C Schierz
Journal of Cheminformatics 2009, 1:21 (22 December 2009)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
Software
The PubChem chemical structure sketcher
Wolf D Ihlenfeldt, Evan E Bolton, Stephen H Bryant
Journal of Cheminformatics 2009, 1:20 (17 December 2009)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
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)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
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)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
Software
OrChem - An open source chemistry search engine for Oracle®
Mark Rijnbeek, Christoph Steinbeck
Journal of Cheminformatics 2009, 1:17 (22 October 2009)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
Software
Shape: automatic conformation prediction of carbohydrates using a genetic algorithm
Jimmy Rosen, Laurence Miguet, Serge Pérez
Journal of Cheminformatics 2009, 1:16 (21 September 2009)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
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)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
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)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles] [Cited on BioMed Central]
Methodology
Fast automated placement of polar hydrogen atoms in protein-ligand complexes
Tobias Lippert, Matthias Rarey
Journal of Cheminformatics 2009, 1:13 (12 August 2009)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
Software
Small Molecule Subgraph Detector (SMSD) toolkit
Syed Asad Rahman, Matthew Bashton, Gemma L Holliday, Rainer Schrader, Janet M Thornton
Journal of Cheminformatics 2009, 1:12 (10 August 2009)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
Research article
DPRESS: Localizing estimates of predictive uncertainty
Robert D Clark
Journal of Cheminformatics 2009, 1:11 (14 July 2009)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
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)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
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