>> Noel O'Boyle


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

N. M. O'Boyle, R. Guha, E. L. Willighagen, S. E. Adams, J. Alvarsson, J.-C. Bradley, I. V. Filippov, R. M. Hanson, M. D. Hanwell, G. R. Hutchison, C. A. James, N. Jeliazkova, A. S. I. D. Lang, K. M. Langner, D. C. Lonie, D. M. Lowe, J. Pansanel, D. Pavlov, O. Spjuth, C. Steinbeck, A. L. Tenderholt, K. J. Theisen and P. Murray-Rust.
J. Cheminf. 2011, 3, 37. [Link][AbstractOpen Access Highly Accessed

23.  Open Babel: An open chemical toolbox

N. M. O'Boyle, M. Banck, C. A. James, C. Morley, T. Vandermeersch and G. R. Hutchison.
J. Cheminf. 2011, 3, 33. [Link][AbstractOpen Access Highly Accessed

22.  Computational design and selection of optimal organic photovoltaic materials

N. M. O'Boyle, C. M. Campbell and G. R. Hutchison.
J. Phys. Chem. C. 2011, 115, 16200-16210. [Link][Abstract]

21.  Confab - Systematic generation of diverse low-energy conformers

N. M. O'Boyle, T. Vandermeersch, C. J. Flynn, A. R. Maguire and G. R. Hutchison.
J. Cheminf. 2011, 3, 8. [Link][AbstractOpen Access

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

N. M. O'Boyle, J. W. Liebeschuetz and J. C. Cole.
J. Chem. Inf. Model. 2009, 49, 1871-1878. [Link][Abstract][Description][Request PDF]

19.  Curcumin-induced degradation of PKCd is associated with enhanced dentate NCAM PSA expression and spatial learning in adult and aged Wistar rats

L. Conboy, A. G. Foley, N. M. O'Boyle, M. Lawlor, H. C. Gallagher, K. J. Murphy and C. M. Regan.
Biochem. Pharm. 2009, 77, 1254-1265. [Link][Abstract][Request PDF]

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

N. M. O'Boyle and G. R. Hutchison.
Chem. Cent. J. 2008, 2, 24. [Link][AbstractOpen Access Highly Accessed

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

N. M. O'Boyle, D. S. Palmer, F. Nigsch and J. B. O. Mitchell.
Chem. Cent. J. 2008, 2, 21. [Link][AbstractOpen Access Highly Accessed

16.  Using buriedness to improve discrimination between actives and inactives in docking

N. M. O'Boyle, S. C. Brewerton and R. Taylor.
J. Chem. Inf. Model. 2008, 48, 1269-1278. [Link][Abstract][Request PDF]

15.  Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

N. M. O'Boyle, C. Morley and G. R. Hutchison.
Chem. Cent. J. 2008, 2, 5. [Link][Abstract][DescriptionOpen Access Highly Accessed

14.  cclib: A library for package-independent computational chemistry algorithms

N. M. O'Boyle, A. L. Tenderholt and K. M. Langner.
J. Comp. Chem. 2008, 29, 839-845. [Link][Abstract][Description][Request PDF]

13.  A density functional theory study of the electronic properties of Os(II) and Os(III) complexes immobilized on Au(111)

N. M. O'Boyle, T. Albrecht, D. H. Murgida, L. Cassidy, J. Ulstrup and J. G. Vos.
Inorg. Chem. 2007, 46, 117-124. [Link][Abstract][Request PDF]

12.  Userscripts for the life sciences

E. L. Willighagen, N. M. O'Boyle, H. Gopalakrishnan, D. Jiao, R. Guha, C. Steinbeck and D. J. Wild.
BMC Bioinformatcs. 2007, 8, 487. [Link][AbstractOpen Access Highly Accessed

11.  Random Forest Models To Predict Aqueous Solubility

D. S. Palmer, N. M. O'Boyle, R. C. Glen and J. B. O. Mitchell.
J. Chem. Inf. Model. 2007, 47, 150-158. [Link][Abstract][Request PDF]

10.  Using Reaction Mechanism to Measure Enzyme Similarity

N. M. O'Boyle, G. L. Holliday, D. E. Almonacid and J. B. O. Mitchell.
J. Mol. Biol. 2007, 368, 1484-1499. [Link][Abstract][Request PDF]

9.  Probing inter-ligand excited state interaction in homo and heteroleptic ruthenium(II) polypyridyl complexes using selective deuteriation

W. R. Browne, P. Passanati, M. T. Gandolfi, R. Ballardini, W. Henry, A. Guckian, N. M. O'Boyle, J. J. McGarvey and J. G. Vos.
Inorg. Chim. Acta. 2007, 360, 1183-1190. [Link][Abstract][Request PDF]

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

G. L. Holliday, D. E. Almonacid, G. J. Bartlett, N. M. O'Boyle, J. W. Torrance, P. Murray-Rust, J. B. O. Mitchell and J. M. Thornton.
Nucleic Acid Res. 2007, 35, D515-D520. [Link][AbstractOpen Access

7.  PYCHEM: a multivariate analysis package for python

R. M. Jarvis, D. Broadhurst, H. Johnson, N. M. O'Boyle and R. Goodacre.
Bioinformatics. 2006, 22, 2565-2566. [Link][AbstractOpen Access

6.  MACiE: a database of enzyme reaction mechanisms

G. L. Holliday, G. J. Bartlett, D. E. Almonacid, N. M. O'Boyle, P. Murray-Rust, J. M. Thornton and J. B. O. Mitchell.
Bioinformatics. 2005, 21, 4315-4316. [Link][AbstractOpen Access

5.  Ground vs. excited state interaction in ruthenium-thienyl dyads: implications for through bond interactions in multicomponent systems

W. Henry, W. R. Browne, K. L. Ronayne, N. M. O'Boyle, J. G. Vos and J. J. McGarvey.
J. Mol. Struct. 2005, 735-736, 123-134. [Link][Abstract][Request PDF]

4.  Ground- and Excited-State Electronic Structure of an Emissive Pyrazine-Bridged Ruthenium(II) Dinuclear Complex

W. R. Browne, N. M. O'Boyle, W. Henry, A. L. Guckian, S. Horn, T. Fett, C. M. O'Connor, M. Duati, L. De Cola, C. G. Coates, K. L. Ronayne, J. J. McGarvey and J. G. Vos.
J. Am. Chem. Soc. 2005, 127, 1229-1241. [Link][Abstract][Request PDF]

3.  Elucidating excited state electronic structure and intercomponent interactions in multicomponent and supramolecular systems

W. R. Browne, N. M. O'Boyle, J. J. McGarvey and J. G. Vos.
Chem. Soc. Rev. 2005, 34, 641-663. [Link][AbstractFree Access

2.  Synthesis and characterisation of ruthenium complexes containing a pendent catechol ring

L. O'Brien, M. Duati, S. Rau, A. L. Guckian, T. E. Keyes, N. M. O'Boyle, A. Serr, H. Gorls and J. G. Vos.
Dalton Trans. 2004, 514-522. [Link][AbstractFree Access

1.  Assessment of intercomponent interaction in phenylene bridged dinuclear ruthenium(II) and osmium(II) polypyridyl complexes

A. L. Guckian, M. Doering, M. Ciesielski, O. Walter, J. Hjelm, N. M. O'Boyle, W. Henry, W. R. Browne, J. J. McGarvey and J. G. Vos.
Dalton Trans. 2004, 3943-3949. [Link][AbstractFree Access