Journal of Cheminformatics

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		Methodology 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
		Research article A chemical specialty semantic network for the unified medical language system C. Paul Morrey, Yehoshua Perl, Michael Halper, Ling Chen, Huanying Gu Journal of Cheminformatics 2012, 4:9 (11 May 2012) Abstract \| Provisional PDF \| PubMed \| Graphical abstract
		Research article Structure-based classification and ontology in chemistry Janna Hastings, Despoina Magka, Colin Batchelor, Lian Duan, Robert Stevens, Marcus Ennis, Christoph Steinbeck Journal of Cheminformatics 2012, 4:8 (5 April 2012) Abstract \| Provisional PDF \| PubMed
		Software CheS-Mapper - Chemical Space Mapping and Visualization in 3D Martin Gütlein, Andreas Karwath, Stefan Kramer Journal of Cheminformatics 2012, 4:7 (17 March 2012) Abstract \| Full text \| PDF \| PubMed \| Editor’s summary Analyzing chemical datasets is an important task for understanding structure-property relationships. Visualization tools can help to better comprehend the correlations, and in this paper, an open-source tool for inspecting small molecule datasets is presented
		Research article Improving integrative searching of systems chemical biology data using semantic annotation Bin Chen, Ying Ding, David J Wild Journal of Cheminformatics 2012, 4:6 (8 March 2012) Abstract \| Full text \| PDF \| PubMed
		Research article 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
		Research article A physicochemical descriptor-based scoring scheme for effective and rapid filtering of kinase-like chemical space Narender Singh, Hongmao Sun, Sidhartha Chaudhury, Mohamed AbdulHameed, Anders Wallqvist, Gregory Tawa Journal of Cheminformatics 2012, 4:4 (8 February 2012) Abstract \| Full text \| PDF \| PubMed \| Graphical abstract
		Software 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
		Research article Predicting the mechanism of phospholipidosis Robert Lowe, Hamse Y Mussa, Florian Nigsch, Robert C Glen, John BO Mitchell Journal of Cheminformatics 2012, 4:2 (26 January 2012) Abstract \| Full text \| PDF \| PubMed \| Editor’s summary \| Graphical abstract An in silico approach was used to predict targets for phospholipidosis, a lysosomal disorder characterized by accumulation of phospholipids in tissues. By predicting targets for a database of compounds, they can be ranked by their potential to cause phospholipidosis
		Methodology Making SharePoint^®Chemically Aware™ Kartik Tallapragada, Joseph Chewning, David Kombo, Beverly Ludwick Journal of Cheminformatics 2012, 4:1 (12 January 2012) Abstract \| Full text \| PDF \| PubMed \| Cited on BioMed Central \| Graphical abstract
		Software 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
		Software MyChemise: A 2D drawing program that uses morphing for visualisation purposes Jörg-Hubertus Wilhelm Journal of Cheminformatics 2011, 3:53 (12 December 2011) Abstract \| Full text \| PDF \| PubMed \| Graphical abstract
		Research article 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
		Research article An investigation into pharmaceutically relevant mutagenicity data and the influence on Ames predictive potential Patrick McCarren, Clayton Springer, Lewis Whitehead Journal of Cheminformatics 2011, 3:51 (22 November 2011) Abstract \| Full text \| PDF \| PubMed \| Graphical abstract
		Research article 2D-Qsar for 450 types of amino acid induction peptides with a novel substructure pair descriptor having wider scope Tsutomu Osoda, Satoru Miyano Journal of Cheminformatics 2011, 3:50 (2 November 2011) Abstract \| Full text \| PDF \| PubMed
		Research article Molecular dynamics simulations and in silico peptide ligand screening of the Elk-1 ETS domain Abrar Hussain, Peter E Shaw, Jonathan D Hirst Journal of Cheminformatics 2011, 3:49 (1 November 2011) Abstract \| Full text \| PDF \| PubMed \| Graphical abstract
		Editorial Semantic science and its communication - a personal view Peter Murray-Rust Journal of Cheminformatics 2011, 3:48 (14 October 2011) Abstract \| Full text \| PDF \| PubMed
		Research article Open Bibliography for Science, Technology, and Medicine Richard Jones, Mark MacGillivray, Peter Murray-Rust, Jim Pitman, Peter Sefton, Ben O'Steen, William Waites Journal of Cheminformatics 2011, 3:47 (14 October 2011) Abstract \| Full text \| PDF \| PubMed \| Editor’s summary BibJSON, a simple structured text data format suitable for serialisation and storage of large quantities of bibliographic data is presented and the concept of a distributed bibliography is explored
		Research article The past, present and future of Scientific discourse Henry S Rzepa Journal of Cheminformatics 2011, 3:46 (14 October 2011) Abstract \| Full text \| PDF \| PubMed \| Editor’s summary \| Graphical abstract The increased functionality offered by online publishing is explored by comparing a paper published in 1953 with one from 2010, illustrating how additional data sources can be implemented
		Research article Ami - The chemist's amanuensis Brian J Brooks, Adam L Thorn, Matthew Smith, Peter Matthews, Shaoming Chen, Ben O'Steen, Sam E Adams, Joe A Townsend, Peter Murray-Rust Journal of Cheminformatics 2011, 3:45 (14 October 2011) Abstract \| Full text \| PDF \| PubMed \| Graphical abstract
		Research article CML: Evolution and design Peter Murray-Rust, Henry S Rzepa Journal of Cheminformatics 2011, 3:44 (14 October 2011) Abstract \| Full text \| PDF \| PubMed
		Research article The semantics of Chemical Markup Language (CML): dictionaries and conventions Peter Murray-Rust, Joe A Townsend, Sam E Adams, Weerapong Phadungsukanan, Jens Thomas Journal of Cheminformatics 2011, 3:43 (14 October 2011) Abstract \| Full text \| PDF \| PubMed
		Research article The semantic architecture of the World-Wide Molecular Matrix (WWMM) Peter Murray-Rust, Sam E Adams, Jim Downing, Joe A Townsend, Yong Zhang Journal of Cheminformatics 2011, 3:42 (14 October 2011) Abstract \| Full text \| PDF \| PubMed
		Software OSCAR4: a flexible architecture for chemical text-mining David M Jessop, Sam E Adams, Egon L Willighagen, Lezan Hawizy, Peter Murray-Rust Journal of Cheminformatics 2011, 3:41 (14 October 2011) Abstract \| Full text \| PDF \| PubMed
		Research article Mining chemical information from open patents David M Jessop, Sam E Adams, Peter Murray-Rust Journal of Cheminformatics 2011, 3:40 (14 October 2011) Abstract \| Full text \| PDF \| PubMed \| Cited on BioMed Central

	All
		Methodology 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
		Research article A chemical specialty semantic network for the unified medical language system C. Paul Morrey, Yehoshua Perl, Michael Halper, Ling Chen, Huanying Gu Journal of Cheminformatics 2012, 4:9 (11 May 2012) Abstract \| Provisional PDF \| PubMed \| Graphical abstract
		Research article Structure-based classification and ontology in chemistry Janna Hastings, Despoina Magka, Colin Batchelor, Lian Duan, Robert Stevens, Marcus Ennis, Christoph Steinbeck Journal of Cheminformatics 2012, 4:8 (5 April 2012) Abstract \| Provisional PDF \| PubMed
		Software CheS-Mapper - Chemical Space Mapping and Visualization in 3D Martin Gütlein, Andreas Karwath, Stefan Kramer Journal of Cheminformatics 2012, 4:7 (17 March 2012) Abstract \| Full text \| PDF \| PubMed \| Editor’s summary Analyzing chemical datasets is an important task for understanding structure-property relationships. Visualization tools can help to better comprehend the correlations, and in this paper, an open-source tool for inspecting small molecule datasets is presented
		Research article Improving integrative searching of systems chemical biology data using semantic annotation Bin Chen, Ying Ding, David J Wild Journal of Cheminformatics 2012, 4:6 (8 March 2012) Abstract \| Full text \| PDF \| PubMed
		Research article 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
		Research article A physicochemical descriptor-based scoring scheme for effective and rapid filtering of kinase-like chemical space Narender Singh, Hongmao Sun, Sidhartha Chaudhury, Mohamed AbdulHameed, Anders Wallqvist, Gregory Tawa Journal of Cheminformatics 2012, 4:4 (8 February 2012) Abstract \| Full text \| PDF \| PubMed \| Graphical abstract
		Software 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
		Research article Predicting the mechanism of phospholipidosis Robert Lowe, Hamse Y Mussa, Florian Nigsch, Robert C Glen, John BO Mitchell Journal of Cheminformatics 2012, 4:2 (26 January 2012) Abstract \| Full text \| PDF \| PubMed \| Editor’s summary \| Graphical abstract An in silico approach was used to predict targets for phospholipidosis, a lysosomal disorder characterized by accumulation of phospholipids in tissues. By predicting targets for a database of compounds, they can be ranked by their potential to cause phospholipidosis
		Methodology Making SharePoint^®Chemically Aware™ Kartik Tallapragada, Joseph Chewning, David Kombo, Beverly Ludwick Journal of Cheminformatics 2012, 4:1 (12 January 2012) Abstract \| Full text \| PDF \| PubMed \| Cited on BioMed Central \| Graphical abstract
		Software 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
		Software MyChemise: A 2D drawing program that uses morphing for visualisation purposes Jörg-Hubertus Wilhelm Journal of Cheminformatics 2011, 3:53 (12 December 2011) Abstract \| Full text \| PDF \| PubMed \| Graphical abstract
		Research article 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
		Research article An investigation into pharmaceutically relevant mutagenicity data and the influence on Ames predictive potential Patrick McCarren, Clayton Springer, Lewis Whitehead Journal of Cheminformatics 2011, 3:51 (22 November 2011) Abstract \| Full text \| PDF \| PubMed \| Graphical abstract
		Research article 2D-Qsar for 450 types of amino acid induction peptides with a novel substructure pair descriptor having wider scope Tsutomu Osoda, Satoru Miyano Journal of Cheminformatics 2011, 3:50 (2 November 2011) Abstract \| Full text \| PDF \| PubMed
		Research article Molecular dynamics simulations and in silico peptide ligand screening of the Elk-1 ETS domain Abrar Hussain, Peter E Shaw, Jonathan D Hirst Journal of Cheminformatics 2011, 3:49 (1 November 2011) Abstract \| Full text \| PDF \| PubMed \| Graphical abstract
		Editorial Semantic science and its communication - a personal view Peter Murray-Rust Journal of Cheminformatics 2011, 3:48 (14 October 2011) Abstract \| Full text \| PDF \| PubMed
		Research article Open Bibliography for Science, Technology, and Medicine Richard Jones, Mark MacGillivray, Peter Murray-Rust, Jim Pitman, Peter Sefton, Ben O'Steen, William Waites Journal of Cheminformatics 2011, 3:47 (14 October 2011) Abstract \| Full text \| PDF \| PubMed \| Editor’s summary BibJSON, a simple structured text data format suitable for serialisation and storage of large quantities of bibliographic data is presented and the concept of a distributed bibliography is explored
		Research article The past, present and future of Scientific discourse Henry S Rzepa Journal of Cheminformatics 2011, 3:46 (14 October 2011) Abstract \| Full text \| PDF \| PubMed \| Editor’s summary \| Graphical abstract The increased functionality offered by online publishing is explored by comparing a paper published in 1953 with one from 2010, illustrating how additional data sources can be implemented
		Research article Ami - The chemist's amanuensis Brian J Brooks, Adam L Thorn, Matthew Smith, Peter Matthews, Shaoming Chen, Ben O'Steen, Sam E Adams, Joe A Townsend, Peter Murray-Rust Journal of Cheminformatics 2011, 3:45 (14 October 2011) Abstract \| Full text \| PDF \| PubMed \| Graphical abstract
		Research article CML: Evolution and design Peter Murray-Rust, Henry S Rzepa Journal of Cheminformatics 2011, 3:44 (14 October 2011) Abstract \| Full text \| PDF \| PubMed
		Research article The semantics of Chemical Markup Language (CML): dictionaries and conventions Peter Murray-Rust, Joe A Townsend, Sam E Adams, Weerapong Phadungsukanan, Jens Thomas Journal of Cheminformatics 2011, 3:43 (14 October 2011) Abstract \| Full text \| PDF \| PubMed
		Research article The semantic architecture of the World-Wide Molecular Matrix (WWMM) Peter Murray-Rust, Sam E Adams, Jim Downing, Joe A Townsend, Yong Zhang Journal of Cheminformatics 2011, 3:42 (14 October 2011) Abstract \| Full text \| PDF \| PubMed
		Software OSCAR4: a flexible architecture for chemical text-mining David M Jessop, Sam E Adams, Egon L Willighagen, Lezan Hawizy, Peter Murray-Rust Journal of Cheminformatics 2011, 3:41 (14 October 2011) Abstract \| Full text \| PDF \| PubMed
		Research article Mining chemical information from open patents David M Jessop, Sam E Adams, Peter Murray-Rust Journal of Cheminformatics 2011, 3:40 (14 October 2011) Abstract \| Full text \| PDF \| PubMed \| Cited on BioMed Central