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ORCIDNoel M. O'Boyle
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2020 – today
- 2024
[j23]Morgan C. Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf:
MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design. J. Cheminformatics 16(1): 64 (2024)- 2022
- [j22]Morgan C. Thomas
, Noel M. O'Boyle, Andreas Bender, Chris de Graaf:
Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation. J. Cheminformatics 14(1): 68 (2022) - [i1]Morgan C. Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf:
Re-evaluating sample efficiency in de novo molecule generation. CoRR abs/2212.01385 (2022) - 2021
- [j21]Morgan C. Thomas, Robert T. Smith, Noel M. O'Boyle, Chris de Graaf, Andreas Bender:
Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study. J. Cheminformatics 13(1): 39 (2021)
2010 – 2019
- 2016
- [j20]Daniel M. Lowe, Noel M. O'Boyle, Roger A. Sayle:
Efficient chemical-disease identification and relationship extraction using Wikipedia to improve recall. Database J. Biol. Databases Curation 2016 (2016) - [j19]Noel M. O'Boyle, Roger A. Sayle:
Comparing structural fingerprints using a literature-based similarity benchmark. J. Cheminformatics 8(1): 36:1-36:14 (2016) - 2014
- [j18]Noel M. O'Boyle, Roger A. Sayle, Jonas Boström:
What compound should I make next? Using Matched Molecular Series for prospective medicinal chemistry. J. Cheminformatics 6(S-1): 5 (2014) - 2012
- [j17]Jörg K. Wegner, Aaron D. Sterling, Rajarshi Guha, Andreas Bender, Jean-Loup Faulon, Janna Hastings, Noel M. O'Boyle, John P. Overington, Herman van Vlijmen, Egon L. Willighagen:
Cheminformatics. Commun. ACM 55(11): 65-75 (2012) - [j16]Noel M. O'Boyle:
Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI. J. Cheminformatics 4: 22 (2012) - 2011
- [j15]Noel M. O'Boyle, Tim Vandermeersch, Christopher J. Flynn, Anita R. Maguire, Geoffrey R. Hutchison:
Confab - Systematic generation of diverse low-energy conformers. J. Cheminformatics 3: 8 (2011) - [j14]Noel M. O'Boyle:
Review of "Data Analysis with Open Source Tools" by Philipp K Janert. J. Cheminformatics 3: 10 (2011) - [j13]Noel M. O'Boyle, Casey M. Campbell, Geoffrey R. Hutchison:
De novo design of molecular wires with optimal properties for solar energy conversion. J. Cheminformatics 3(S-1): 14 (2011) - [j12]Noel M. O'Boyle, Tim Vandermeersch, Geoffrey R. Hutchison:
Confab - generation of diverse low energy conformers. J. Cheminformatics 3(S-1): 32 (2011) - [j11]Noel M. O'Boyle, Michael Banck, Craig A. James, Chris Morley, Tim Vandermeersch, Geoffrey R. Hutchison:
Open Babel: An open chemical toolbox. J. Cheminformatics 3: 33 (2011) - [j10]Noel M. O'Boyle, Rajarshi Guha, Egon L. Willighagen, Sam E. Adams, Jonathan Alvarsson, Jean-Claude Bradley, Igor V. Filippov, Robert M. Hanson, Marcus D. Hanwell, Geoffrey R. Hutchison, Craig A. James, Nina Jeliazkova, Andrew S. I. D. Lang, Karol M. Langner, David C. Lonie, Daniel M. Lowe, Jérôme Pansanel, Dmitry Pavlov, Ola Spjuth, Christoph Steinbeck, Adam L. Tenderholt, Kevin J. Theisen, Peter Murray-Rust:
Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on. J. Cheminformatics 3: 37 (2011)
2000 – 2009
- 2009
- [j9]Noel M. O'Boyle, John W. Liebeschuetz, Jason C. Cole:
Testing Assumptions and Hypotheses for Rescoring Success in Protein-Ligand Docking. J. Chem. Inf. Model. 49(8): 1871-1878 (2009) - 2008
- [j8]Noel M. O'Boyle, Adam L. Tenderholt, Karol M. Langner:
cclib: A library for package-independent computational chemistry algorithms. J. Comput. Chem. 29(5): 839-845 (2008) - [j7]Noel M. O'Boyle, Suzanne Clare Brewerton, Robin Taylor:
Using Buriedness To Improve Discrimination between Actives and Inactives in Docking. J. Chem. Inf. Model. 48(6): 1269-1278 (2008) - [j6]Noel M. O'Boyle:
Book Review of Gnuplot in Action. J. Chem. Inf. Model. 48(10): 2095 (2008) - 2007
- [j5]Egon L. Willighagen, Noel M. O'Boyle, Harini Gopalakrishnan, Dazhi Jiao, Rajarshi Guha, Christoph Steinbeck, David J. Wild:
Userscripts for the Life Sciences. BMC Bioinform. 8 (2007) - [j4]David S. Palmer, Noel M. O'Boyle, Robert C. Glen, John B. O. Mitchell:
Random Forest Models To Predict Aqueous Solubility. J. Chem. Inf. Model. 47(1): 150-158 (2007) - [j3]Gemma L. Holliday, Daniel E. Almonacid, Gail J. Bartlett, Noel M. O'Boyle, James W. Torrance, Peter Murray-Rust, John B. O. Mitchell, Janet M. Thornton:
MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms. Nucleic Acids Res. 35(Database-Issue): 515-520 (2007) - 2006
- [j2]Roger M. Jarvis, David Broadhurst, Helen E. Johnson, Noel M. O'Boyle, Royston Goodacre:
PYCHEM: a multivariate analysis package for python. Bioinform. 22(20): 2565-2566 (2006) - 2005
- [j1]Gemma L. Holliday, Gail J. Bartlett, Daniel E. Almonacid, Noel M. O'Boyle, Peter Murray-Rust, Janet M. Thornton, John B. O. Mitchell:
MACiE: a database of enzyme reaction mechanisms. Bioinform. 21(23): 4315-4316 (2005)
Coauthor Index
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