Noel M. O'Boyle

According to our database, Noel M. O'Boyle authored at least 24 papers between 2005 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2024

MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design.

Morgan C. Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf

J. Cheminformatics, December, 2024

2022

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation.

Morgan C. Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf

J. Cheminformatics, 2022

Re-evaluating sample efficiency in de novo molecule generation.

Morgan C. Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf

CoRR, 2022

2021

Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study.

Morgan C. Thomas, Robert T. Smith, Noel M. O'Boyle, Chris de Graaf, Andreas Bender

J. Cheminformatics, 2021

2016

Comparing structural fingerprints using a literature-based similarity benchmark.

Noel M. O'Boyle, Roger A. Sayle

J. Cheminformatics, 2016

Efficient chemical-disease identification and relationship extraction using Wikipedia to improve recall.

Daniel M. Lowe, Noel M. O'Boyle, Roger A. Sayle

Database J. Biol. Databases Curation, 2016

2014

What compound should I make next? Using Matched Molecular Series for prospective medicinal chemistry.

Noel M. O'Boyle, Roger A. Sayle, Jonas Boström

J. Cheminformatics, 2014

2012

Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI.

Noel M. O'Boyle

J. Cheminformatics, 2012

Cheminformatics.

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

Commun. ACM, 2012

2011

Confab - generation of diverse low energy conformers.

Noel M. O'Boyle, Tim Vandermeersch, Geoffrey R. Hutchison

J. Cheminformatics, 2011

Confab - Systematic generation of diverse low-energy conformers.

Noel M. O'Boyle, Tim Vandermeersch, Christopher J. Flynn, Anita R. Maguire, Geoffrey R. Hutchison

J. Cheminformatics, 2011

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

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

J. Cheminformatics, 2011

De novo design of molecular wires with optimal properties for solar energy conversion.

Noel M. O'Boyle, Casey M. Campbell, Geoffrey R. Hutchison

J. Cheminformatics, 2011

Open Babel: An open chemical toolbox.

Noel M. O'Boyle, Michael Banck, Craig A. James, Chris Morley, Tim Vandermeersch, Geoffrey R. Hutchison

J. Cheminformatics, 2011

Review of "Data Analysis with Open Source Tools" by Philipp K Janert.

Noel M. O'Boyle

J. Cheminformatics, 2011

2009

Testing Assumptions and Hypotheses for Rescoring Success in Protein-Ligand Docking.

Noel M. O'Boyle, John W. Liebeschuetz, Jason C. Cole

J. Chem. Inf. Model., 2009

2008

Using Buriedness To Improve Discrimination between Actives and Inactives in Docking.

Noel M. O'Boyle, Suzanne Clare Brewerton, Robin Taylor

J. Chem. Inf. Model., 2008

Book Review of Gnuplot in Action.

Noel M. O'Boyle

J. Chem. Inf. Model., 2008

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

Noel M. O'Boyle, Adam L. Tenderholt, Karol M. Langner

J. Comput. Chem., 2008

2007

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

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

Nucleic Acids Res., 2007

Random Forest Models To Predict Aqueous Solubility.

David S. Palmer, Noel M. O'Boyle, Robert C. Glen, John B. O. Mitchell

J. Chem. Inf. Model., 2007

Userscripts for the Life Sciences.

Egon L. Willighagen, Noel M. O'Boyle, Harini Gopalakrishnan, Dazhi Jiao, Rajarshi Guha, Christoph Steinbeck, David J. Wild

BMC Bioinform., 2007

2006

PYCHEM: a multivariate analysis package for python.

Roger M. Jarvis, David Broadhurst, Helen E. Johnson, Noel M. O'Boyle, Royston Goodacre

Bioinform., 2006

2005

MACiE: a database of enzyme reaction mechanisms.

Gemma L. Holliday, Gail J. Bartlett, Daniel E. Almonacid, Noel M. O'Boyle, Peter Murray-Rust, Janet M. Thornton, John B. O. Mitchell

Bioinform., 2005