|
|
|
|
|
1.
|
New developments on the cheminformatics open workflow environment CDK-Taverna
Andreas Truszkowski, Kalai Jayaseelan, Stefan Neumann, Egon L Willighagen, Achim Zielesny, Christoph Steinbeck Journal of Cheminformatics 2011, 3:54 (13 December 2011)
Abstract | Full text | PDF | PubMed
|
Editor’s summary
|
Graphical abstract
The most up to date version of the CDK-Taverna project is described, which aims at building a free open-source cheminformatics pipelining solution through a combination of different open-source projects
|
|
|
2.
|
PubChem3D: Conformer generation
Evan E Bolton, Sunghwan Kim, Stephen H Bryant Journal of Cheminformatics 2011, 3:4 (27 January 2011)
Abstract | Full text | PDF | PubMed
|
Graphical abstract
|
|
|
3.
|
Confab - Systematic generation of diverse low-energy conformers
Noel M O'Boyle, Tim Vandermeersch, Christopher J Flynn, Anita R Maguire, Geoffrey R Hutchison Journal of Cheminformatics 2011, 3:8 (16 March 2011)
Abstract | Full text | PDF | PubMed
|
Graphical abstract
|
|
|
4.
|
In-silico Predictive Mutagenicity Model Generation Using Supervised Learning Approaches
Abhik Seal, Anurag Passi, UC Abdul Jaleel, David J. Wild, OSDD Consortium Journal of Cheminformatics 2012, 4:10 (15 May 2012)
Abstract | Provisional PDF
| PubMed
|
|
|
5.
|
Data governance in predictive toxicology: A review
Xin Fu, Anna Wojak, Daniel Neagu, Mick Ridley, Kim Travis Journal of Cheminformatics 2011, 3:24 (13 July 2011)
Abstract | Full text | PDF | PubMed
|
|
|
6.
|
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
|
Graphical abstract
|
|
|
7.
|
Blind trials of computer-assisted structure elucidation software
Arvin Moser, Mikhail E Elyashberg, Antony J Williams, Kirill A Blinov, Joseph C DiMartino Journal of Cheminformatics 2012, 4:5 (9 February 2012)
Abstract | Full text | PDF | PubMed
|
Graphical abstract
|
|
|
8.
|
LICSS - a chemical spreadsheet in microsoft excel
Kevin R Lawson, Jonty Lawson Journal of Cheminformatics 2012, 4:3 (2 February 2012)
Abstract | Full text | PDF | PubMed
|
Editor’s summary
A lightweight open source chemical spreadsheet has been developed that runs within Microsoft Excel and can be used on sheets containing hundreds of thousands of compounds without compromising normal performance
|
|
|
9.
|
Linked open drug data for pharmaceutical research and development
Matthias Samwald, Anja Jentzsch, Christopher Bouton, Claus Kallesøe, Egon Willighagen, Janos Hajagos, M Marshall, Eric Prud'hommeaux, Oktie Hassanzadeh, Elgar Pichler, Susie Stephens Journal of Cheminformatics 2011, 3:19 (16 May 2011)
Abstract | Full text | PDF | PubMed
|
Graphical abstract
|
|
|
10.
|
Automated annotation of chemical names in the literature with tunable accuracy
Jun D Zhang, Lewis Y Geer, Evan E Bolton, Stephen H Bryant Journal of Cheminformatics 2011, 3:52 (22 November 2011)
Abstract | Full text | PDF | PubMed
|
Editor’s summary
|
Graphical abstract
An automated chemical name annotation system has been developed to annotate small molecule names in scientific abstracts with the aim of reproducing MeSH term annotations on biomedical and chemical literature
|
|
|
11.
|
PubChem3D: Diversity of shape
Evan E Bolton, Sunghwan Kim, Stephen H Bryant Journal of Cheminformatics 2011, 3:9 (21 March 2011)
Abstract | Full text | PDF | PubMed
|
Graphical abstract
|
