O'Boyle NM - Search Results

1

MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms.

Holliday GL, Almonacid DE, Bartlett GJ, O'Boyle NM, Torrance JW, Murray-Rust P, Mitchell JB, Thornton JM. Holliday GL, et al. Nucleic Acids Res. 2007 Jan;35(Database issue):D515-20. doi: 10.1093/nar/gkl774. Epub 2006 Nov 1. Nucleic Acids Res. 2007. PMID: 17082206 Free PMC article.

2

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.

3

Using reaction mechanism to measure enzyme similarity.

O'Boyle NM, Holliday GL, Almonacid DE, Mitchell JB. O'Boyle NM, et al. J Mol Biol. 2007 May 18;368(5):1484-99. doi: 10.1016/j.jmb.2007.02.065. Epub 2007 Mar 2. J Mol Biol. 2007. PMID: 17400244 Free PMC article.

4

Random forest models to predict aqueous solubility.

Palmer DS, O'Boyle NM, Glen RC, Mitchell JB. Palmer DS, et al. J Chem Inf Model. 2007 Jan-Feb;47(1):150-8. doi: 10.1021/ci060164k. J Chem Inf Model. 2007. PMID: 17238260

5

Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction.

O'Boyle NM, Palmer DS, Nigsch F, Mitchell JB. O'Boyle NM, et al. Chem Cent J. 2008 Oct 29;2:21. doi: 10.1186/1752-153X-2-21. Chem Cent J. 2008. PMID: 18959785 Free PMC article.

6

Testing assumptions and hypotheses for rescoring success in protein-ligand docking.

O'Boyle NM, Liebeschuetz JW, Cole JC. O'Boyle NM, et al. J Chem Inf Model. 2009 Aug;49(8):1871-8. doi: 10.1021/ci900164f. J Chem Inf Model. 2009. PMID: 19645429

7

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.

8

PYCHEM: a multivariate analysis package for python.

Jarvis RM, Broadhurst D, Johnson H, O'Boyle NM, Goodacre R. Jarvis RM, et al. Bioinformatics. 2006 Oct 15;22(20):2565-6. doi: 10.1093/bioinformatics/btl416. Epub 2006 Jul 31. Bioinformatics. 2006. PMID: 16882648

9

Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit.

O'Boyle NM, Morley C, Hutchison GR. O'Boyle NM, et al. Chem Cent J. 2008 Mar 9;2:5. doi: 10.1186/1752-153X-2-5. Chem Cent J. 2008. PMID: 18328109 Free PMC article.

10

Cinfony--combining Open Source cheminformatics toolkits behind a common interface.

O'Boyle NM, Hutchison GR. O'Boyle NM, et al. Chem Cent J. 2008 Dec 3;2:24. doi: 10.1186/1752-153X-2-24. Chem Cent J. 2008. PMID: 19055766 Free PMC article.

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