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Journal Articles
- 2013
[j12]Johannes Kirchmair, Andrew Howlett, Julio E. Peironcely, Daniel S. Murrell, Mark J. Williamson, Samuel E. Adams, Thomas Hankemeier, Leo van Buren, Guus Duchateau, Werner Klaffke, Robert C. Glen:
Quantifying the shifts in physicochemical property space introduced by the metabolism of small organic molecules. J. Cheminformatics 5(S-1): 12 (2013)- [j11]Ola Spjuth
, Arvid Berg, Samuel E. Adams, Egon L. Willighagen:
Applications of the InChI in cheminformatics with the CDK and Bioclipse. J. Cheminformatics 5: 14 (2013) - [j10]Johannes Kirchmair, Andrew Howlett, Julio E. Peironcely, Daniel S. Murrell, Mark J. Williamson, Samuel E. Adams, Thomas Hankemeier, Leo van Buren, Guus Duchateau, Werner Klaffke, Robert C. Glen:
How Do Metabolites Differ from Their Parent Molecules and How Are They Excreted? J. Chem. Inf. Model. 53(2): 354-367 (2013) - 2012
- [j9]Sam E. Adams, Peter Murray-Rust:
Chempound - a Web 2.0-inspired repository for physical science data. J. Digit. Inf. 13(1) (2012) - 2011
- [j8]Noel M. O'Boyle, Rajarshi Guha, Egon L. Willighagen, Sam E. Adams, Jonathan Alvarsson, Jean-Claude Bradley, Igor V. Filippov, Robert M. Hanson, Marcus D. Hanwell, Geoffrey R. Hutchison, Craig A. James, Nina Jeliazkova, Andrew S. I. D. Lang, Karol M. Langner, David C. Lonie, Daniel M. Lowe, Jérôme Pansanel, Dmitry Pavlov, Ola Spjuth, Christoph Steinbeck, Adam L. Tenderholt, Kevin J. Theisen, Peter Murray-Rust:
Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on. J. Cheminformatics 3: 37 (2011) - [j7]Sam E. Adams, Pablo de Castro, Pablo Echenique, Jorge Estrada, Marcus D. Hanwell, Peter Murray-Rust, Paul Sherwood, Jens Thomas, Joe Townsend:
The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age. J. Cheminformatics 3: 38 (2011) - [j6]David M. Jessop, Sam E. Adams, Peter Murray-Rust:
Mining chemical information from open patents. J. Cheminformatics 3: 40 (2011) - [j5]David M. Jessop, Sam E. Adams, Egon L. Willighagen, Lezan Hawizy, Peter Murray-Rust:
OSCAR4: a flexible architecture for chemical text-mining. J. Cheminformatics 3: 41 (2011) - [j4]Peter Murray-Rust, Sam E. Adams, Jim Downing, Joe Townsend, Yong Zhang:
The semantic architecture of the World-Wide Molecular Matrix (WWMM). J. Cheminformatics 3: 42 (2011) - [j3]Peter Murray-Rust, Joe Townsend, Sam E. Adams, Weerapong Phadungsukanan, Jens Thomas:
The semantics of Chemical Markup Language (CML): dictionaries and conventions. J. Cheminformatics 3: 43 (2011) - [j2]Brian Brooks, Adam L. Thorn, Matthew Smith, Peter Matthews, Shaoming Chen, Ben O'Steen, Sam E. Adams, Joe Townsend, Peter Murray-Rust:
Ami - The chemist's amanuensis. J. Cheminformatics 3: 45 (2011) - 2010
- [j1]Lars Carlsson, Ola Spjuth, Samuel E. Adams, Robert C. Glen, Scott Boyer:
Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse. BMC Bioinform. 11: 362 (2010)
Coauthor Index
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