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MACiE: a database of enzyme reaction mechanisms.
Holliday GL, Bartlett GJ, Almonacid DE, O'Boyle NM, Murray-Rust P, Thornton JM, Mitchell JB. Holliday GL, et al. Bioinformatics. 2005 Dec 1;21(23):4315-6. doi: 10.1093/bioinformatics/bti693. Epub 2005 Sep 27. Bioinformatics. 2005. PMID: 16188925 Free PMC article.
Chemistry in bioinformatics.
Murray-Rust P, Mitchell JB, Rzepa HS. Murray-Rust P, et al. BMC Bioinformatics. 2005 Jun 7;6:141. doi: 10.1186/1471-2105-6-141. BMC Bioinformatics. 2005. PMID: 15941476 Free PMC article.
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. Orchard S, et al. Nat Rev Drug Discov. 2011 Aug 31;10(9):661-9. doi: 10.1038/nrd3503. Nat Rev Drug Discov. 2011. PMID: 21878981 Review.
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. O'Boyle NM, et al. J Cheminform. 2011 Oct 14;3(1):37. doi: 10.1186/1758-2946-3-37. J Cheminform. 2011. PMID: 21999342 Free PMC article.
Chemistry for everyone.
Murray-Rust P. Murray-Rust P. Nature. 2008 Feb 7;451(7179):648-51. doi: 10.1038/451648a. Nature. 2008. PMID: 18256659 No abstract available.
A global resource for computational chemistry.
Murray-Rust P, Rzepa HS, Stewart JJ, Zhang Y. Murray-Rust P, et al. J Mol Model. 2005 Nov;11(6):532-41. doi: 10.1007/s00894-005-0278-1. Epub 2005 Jul 21. J Mol Model. 2005. PMID: 16086187
53 results