Noel M. O'Boyle

Publication Activity (10 Years)

Years Active: 2005-2024
Publications (10 Years): 6

Top Topics

Chemical Reactions

Similarity Metrics

Generative Model

Top Venues

J. Cheminformatics

Database J. Biol. Databases Curation

Publications

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) (2024)
Morgan 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) (2022)
Morgan Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf
Re-evaluating sample efficiency in de novo molecule generation. CoRR (2022)
Morgan 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) (2021)
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)
Noel M. O'Boyle, Roger A. Sayle
Comparing structural fingerprints using a literature-based similarity benchmark. J. Cheminformatics 8 (1) (2016)
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) (2014)
Noel M. O'Boyle
Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI. J. Cheminformatics 4 (2012)
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) (2012)
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 (2011)
Noel M. O'Boyle, Tim Vandermeersch, Geoffrey R. Hutchison
Confab - generation of diverse low energy conformers. J. Cheminformatics 3 (S-1) (2011)
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 (2011)
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) (2011)
Noel M. O'Boyle
Review of "Data Analysis with Open Source Tools" by Philipp K Janert. J. Cheminformatics 3 (2011)
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 (2011)
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) (2009)
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) (2008)
Noel M. O'Boyle, Adam L. Tenderholt, Karol M. Langner
cclib: A library for package-independent computational chemistry algorithms. J. Comput. Chem. 29 (5) (2008)
Noel M. O'Boyle
Book Review of Gnuplot in Action. J. Chem. Inf. Model. 48 (10) (2008)
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) (2007)
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) (2007)
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)
Roger M. Jarvis, David Broadhurst, Helen E. Johnson, Noel M. O'Boyle, Royston Goodacre
PYCHEM: a multivariate analysis package for python. Bioinform. 22 (20) (2006)
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) (2005)