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Items: 1 to 20 of 52


Standards-based curation of a decade-old digital repository dataset of molecular information.

Harvey MJ, Mason NJ, McLean A, Murray-Rust P, Rzepa HS, Stewart JJ.

J Cheminform. 2015 Aug 27;7:43. doi: 10.1186/s13321-015-0093-3. eCollection 2015.


The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem.

Phadungsukanan W, Kraft M, Townsend JA, Murray-Rust P.

J Cheminform. 2012 Aug 7;4(1):15. doi: 10.1186/1758-2946-4-15.


Semantic physical science.

Murray-Rust P, Rzepa HS.

J Cheminform. 2012 Aug 3;4(1):14. doi: 10.1186/1758-2946-4-14.


Changing computational research. The challenges ahead.

Neylon C, Aerts J, Brown CT, Coles SJ, Hatton L, Lemire D, Millman KJ, Murray-Rust P, Perez F, Saunders N, Shah N, Smith A, Varoquaux G, Willighagen E.

Source Code Biol Med. 2012 May 28;7(1):2. doi: 10.1186/1751-0473-7-2. No abstract available.


Semantic science and its communication - a personal view.

Murray-Rust P.

J Cheminform. 2011 Oct 14;3:48. doi: 10.1186/1758-2946-3-48.


Open bibliography for science, technology, and medicine.

Jones R, Macgillivray M, Murray-Rust P, Pitman J, Sefton P, O'Steen B, Waites W.

J Cheminform. 2011 Oct 14;3:47. doi: 10.1186/1758-2946-3-47.


Ami - The chemist's amanuensis.

Brooks BJ, Thorn AL, Smith M, Matthews P, Chen S, O'Steen B, Adams SE, Townsend JA, Murray-Rust P.

J Cheminform. 2011 Oct 14;3:45. doi: 10.1186/1758-2946-3-45.


CML: Evolution and design.

Murray-Rust P, Rzepa HS.

J Cheminform. 2011 Oct 14;3(1):44. doi: 10.1186/1758-2946-3-44.


The semantics of Chemical Markup Language (CML): dictionaries and conventions.

Murray-Rust P, Townsend JA, Adams SE, Phadungsukanan W, Thomas J.

J Cheminform. 2011 Oct 14;3:43. doi: 10.1186/1758-2946-3-43.


The semantic architecture of the World-Wide Molecular Matrix (WWMM).

Murray-Rust P, Adams SE, Downing J, Townsend JA, Zhang Y.

J Cheminform. 2011 Oct 14;3(1):42. doi: 10.1186/1758-2946-3-42.


OSCAR4: a flexible architecture for chemical text-mining.

Jessop DM, Adams SE, Willighagen EL, Hawizy L, Murray-Rust P.

J Cheminform. 2011 Oct 14;3(1):41. doi: 10.1186/1758-2946-3-41.


Mining chemical information from open patents.

Jessop DM, Adams SE, Murray-Rust P.

J Cheminform. 2011 Oct 14;3(1):40. doi: 10.1186/1758-2946-3-40.


CMLLite: a design philosophy for CML.

Townsend JA, Murray-Rust P.

J Cheminform. 2011 Oct 14;3(1):39. doi: 10.1186/1758-2946-3-39.


The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age.

Adams S, de Castro P, Echenique P, Estrada J, Hanwell MD, Murray-Rust P, Sherwood P, Thomas J, Townsend J.

J Cheminform. 2011 Oct 14;3:38. doi: 10.1186/1758-2946-3-38.


Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on.

O'Boyle NM, Guha R, Willighagen EL, Adams SE, Alvarsson J, Bradley JC, Filippov IV, Hanson RM, Hanwell MD, Hutchison GR, James CA, Jeliazkova N, Lang AS, Langner KM, Lonie DC, Lowe DM, Pansanel J, Pavlov D, Spjuth O, Steinbeck C, Tenderholt AL, Theisen KJ, Murray-Rust P.

J Cheminform. 2011 Oct 14;3(1):37. doi: 10.1186/1758-2946-3-37.


Minimum information about a bioactive entity (MIABE).

Orchard S, Al-Lazikani B, Bryant S, Clark D, Calder E, Dix I, Engkvist O, Forster M, Gaulton A, Gilson M, Glen R, Grigorov M, Hammond-Kosack K, Harland L, Hopkins A, Larminie C, Lynch N, Mann RK, Murray-Rust P, Lo Piparo E, Southan C, Steinbeck C, Wishart D, Hermjakob H, Overington J, Thornton J.

Nat Rev Drug Discov. 2011 Aug 31;10(9):661-9. doi: 10.1038/nrd3503. Review.


Using workflows to explore and optimise named entity recognition for chemistry.

Kolluru B, Hawizy L, Murray-Rust P, Tsujii J, Ananiadou S.

PLoS One. 2011;6(5):e20181. doi: 10.1371/journal.pone.0020181. Epub 2011 May 25.


ChemicalTagger: A tool for semantic text-mining in chemistry.

Hawizy L, Jessop DM, Adams N, Murray-Rust P.

J Cheminform. 2011 May 16;3(1):17. doi: 10.1186/1758-2946-3-17.


Chemical name to structure: OPSIN, an open source solution.

Lowe DM, Corbett PT, Murray-Rust P, Glen RC.

J Chem Inf Model. 2011 Mar 28;51(3):739-53. doi: 10.1021/ci100384d. Epub 2011 Mar 9.


First-principles thermochemistry for gas phase species in an industrial rutile chlorinator.

Shirley R, Phadungsukanan W, Kraft M, Downing J, Day NE, Murray-Rust P.

J Phys Chem A. 2010 Nov 4;114(43):11825-32. doi: 10.1021/jp106795p.

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