Browne, Wesley R., Noel M. O’Boyle, William Henry, Adrian L. Guckian, Sabine Horn, Thomas Fett, Christine M. O’Connor, et al. “Ground- and Excited-State Electronic Structure of an Emissive Pyrazine-Bridged Ruthenium(II) Dinuclear Complex.” Journal of the American Chemical Society 127, no. 4 (February 1, 2005): 1229–41. doi:10.1021/ja046034e.

Browne, Wesley R., Noel M. O’Boyle, John J. McGarvey, and Johannes G. Vos. “Elucidating Excited State Electronic Structure and Intercomponent Interactions in Multicomponent and Supramolecular Systems.” Chemical Society Reviews 34, no. 8 (2005): 641–63. http://dx.doi.org/10.1039/b400513a.

Browne, Wesley R., Paolo Passaniti, Maria Teresa Gandolfi, Roberto Ballardini, William Henry, Adrian Guckian, Noel O’Boyle, John J. McGarvey, and Johannes G. Vos. “Probing Inter-Ligand Excited State Interaction in Homo and Heteroleptic ruthenium(II) Polypyridyl Complexes Using Selective Deuteriation.” Inorganica Chimica Acta 360, no. 3 (February 15, 2007): 1183–90. doi:10.1016/j.ica.2006.08.049.

Conboy, Lisa, Andrew G. Foley, Noel M. O’Boyle, Marie Lawlor, Helen C. Gallagher, Keith J. Murphy, and Ciaran M. Regan. “Curcumin-Induced Degradation of PKC[delta] Is Associated with Enhanced Dentate NCAM PSA Expression and Spatial Learning in Adult and Aged Wistar Rats.” Biochemical Pharmacology 77, no. 7 (April 1, 2009): 1254–65. doi:10.1016/j.bcp.2008.12.011.

Guckian, Adrian L., Manfred Doering, Michael Ciesielski, Olaf Walter, Johan Hjelm, Noel M. O’Boyle, William Henry, Wesley R. Browne, John J. McGarvey, and Johannes G. Vos. “Assessment of Intercomponent Interaction in Phenylene Bridged Dinuclear Ruthenium(ii) and Osmium(ii) Polypyridyl Complexes.” Dalton Transactions, no. 23 (2004): 3943–49. http://dx.doi.org/10.1039/b409189b.

Henry, William, Wesley R. Browne, Kate L. Ronayne, Noel M. O’Boyle, Johannes G. Vos, and John J. McGarvey. “Ground vs. Excited State Interaction in Ruthenium-Thienyl Dyads: Implications for through Bond Interactions in Multicomponent Systems.” Journal of Molecular Structure 735–36 (February 14, 2005): 123–34. doi:10.1016/j.molstruc.2004.10.114.

Holliday, Gemma L., Daniel E. Almonacid, Gail J. Bartlett, Noel M. O’Boyle, James W. Torrance, Peter Murray-Rust, John B. O. Mitchell, and Janet M. Thornton. “MACiE (Mechanism, Annotation and Classification in Enzymes): Novel Tools for Searching Catalytic Mechanisms.” Nucl. Acids Res. 35, no. suppl_1 (January 12, 2007): D515–20. doi:10.1093/nar/gkl774.

Jarvis, Roger M., David Broadhurst, Helen Johnson, Noel M. O’Boyle, and Royston Goodacre. “PYCHEM: A Multivariate Analysis Package for Python.” Bioinformatics 22, no. 20 (October 15, 2006): 2565–66. doi:10.1093/bioinformatics/btl416.

O’Boyle, Noel M., Tim Albrecht, Daniel H. Murgida, Lynda Cassidy, Jens Ulstrup, and Johannes G. Vos. “A Density Functional Theory Study of the Electronic Properties of Os(II) and Os(III) Complexes Immobilized on Au(111).” Inorganic Chemistry 46, no. 1 (January 1, 2007): 117–24. doi:10.1021/ic060903e.

O’Boyle, Noel M., Michael Banck, Craig A. James, Chris Morley, Tim Vandermeersch, and Geoffrey R. Hutchison. “Open Babel: An Open Chemical Toolbox.” Journal of Cheminformatics 3, no. 1 (October 7, 2011): 33. doi:10.1186/1758-2946-3-33.

O’Boyle, Noel M., Suzanne C. Brewerton, and Robin Taylor. “Using Buriedness To Improve Discrimination between Actives and Inactives in Docking.” Journal of Chemical Information and Modeling 48, no. 6 (June 1, 2008): 1269–78. doi:10.1021/ci8000452.

O’Boyle, Noel M., Gemma L. Holliday, Daniel E. Almonacid, and John B.O. Mitchell. “Using Reaction Mechanism to Measure Enzyme Similarity.” Journal of Molecular Biology 368, no. 5 (May 18, 2007): 1484–99. doi:10.1016/j.jmb.2007.02.065.

O’Boyle, Noel M., and Geoffrey R. Hutchison. “Cinfony - Combining Open Source Cheminformatics Toolkits behind a Common Interface.” Chemistry Central Journal 2, no. 1 (2008): 24. doi:10.1186/1752-153X-2-24.

O’Boyle, Noel M., John W. Liebeschuetz, and Jason C. Cole. “Testing Assumptions and Hypotheses for Rescoring Success in Protein−Ligand Docking.” Journal of Chemical Information and Modeling 49, no. 8 (2009): 1871–78. doi:10.1021/ci900164f.

O’Boyle, Noel M., Adam L. Tenderholt, and Karol M. Langner. “Cclib: A Library for Package-Independent Computational Chemistry Algorithms.” Journal of Computational Chemistry 29, no. 5 (2008): 839–45. doi:10.1002/jcc.20823.

O’Boyle, Noel, Chris Morley, and Geoffrey Hutchison. “Pybel: A Python Wrapper for the OpenBabel Cheminformatics Toolkit.” Chemistry Central Journal 2, no. 1 (2008): 5. doi:10.1186/1752-153X-2-5.

O’Boyle, Noel, David Palmer, Florian Nigsch, and John Mitchell. “Simultaneous Feature Selection and Parameter Optimisation Using an Artificial Ant Colony: Case Study of Melting Point Prediction.” Chemistry Central Journal 2, no. 1 (2008): 21. doi:10.1186/1752-153X-2-21.

O’Brien, Luke, Marco Duati, Sven Rau, Adrian L. Guckian, Tia E. Keyes, Noel M. O’Boyle, Andreas Serr, Helmar Gorls, and Johannes G. Vos. “Synthesis and Characterisation of Ruthenium Complexes Containing a Pendent Catechol Ring.” Dalton Transactions, no. 4 (2004): 514–22. http://dx.doi.org/10.1039/b311989k.

Palmer, David S., Noel M. O’Boyle, Robert C. Glen, and John B. O. Mitchell. “Random Forest Models To Predict Aqueous Solubility.” Journal of Chemical Information and Modeling 47, no. 1 (January 1, 2007): 150–58. doi:10.1021/ci060164k.

Willighagen, Egon, Noel O’Boyle, Harini Gopalakrishnan, Dazhi Jiao, Rajarshi Guha, Christoph Steinbeck, and David Wild. “Userscripts for the Life Sciences.” BMC Bioinformatics 8, no. 1 (2007): 487. doi:10.1186/1471-2105-8-487.