Noel M. O'Boyle

31 papers Journal 31

Year	Rank	Type	Title / Venue / Authors
2026	J	`jnl`	Correction: Integrating artificial intelligence and manual curation to enhance bioassay annotations in ChEMBL. J. Cheminformatics Ines Smit, Melissa F. Adasme, Emma J. Manners, Sybilla Corbett, Nicolas Bosc, Hoang-My-Anh Do, Andrew R. Leach, Noel M. O'Boyle, Barbara Zdrazil
2026	J	`jnl`	Integrating artificial intelligence and manual curation to enhance bioassay annotations in ChEMBL. J. Cheminformatics Ines Smit, Melissa F. Adasme, Emma J. Manners, Sybilla Corbett, Nicolas Bosc, Hoang-My-Anh Do, Andrew R. Leach, Noel M. O'Boyle, Barbara Zdrazil
2026	J	`jnl`	Integrating artificial intelligence and manual curation to enhance bioassay annotations in ChEMBL. J. Cheminformatics Ines Smit, Melissa F. Adasme, Emma J. Manners, Sybilla Corbett, Nicolas Bosc, Hoang-My-Anh Do, Andrew R. Leach, Noel M. O'Boyle, Barbara Zdrazil
2025	J	`jnl`	Artificial Intelligence: ChatGPT's Astonishing Fabrications About Percy Ludgate. Ubiquity Brian A. Coghlan, Brian Randell, Noel M. O'Boyle, Walter F. Tichy
2025	J	`jnl`	Chemical classification program synthesis using generative artificial intelligence. CoRR Christopher J. Mungall, Adnan Malik, Daniel R. Korn, Justin T. Reese, Noel M. O'Boyle, Janna Hastings
2025	J	`jnl`	Chemical classification program synthesis using generative artificial intelligence. J. Cheminformatics Christopher J. Mungall, Adnan Malik, Daniel R. Korn, Justin T. Reese, Noel M. O'Boyle, Janna Hastings
2024	J	`jnl`	Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential. J. Chem. Inf. Model. Sonja Peter, Lydia Siragusa, Morgan C. Thomas, Tommaso Palomba, Simon Cross, Noel M. O'Boyle, Dávid Bajusz, György G. Ferenczy, György M. Keserü, Giovanni Bottegoni, Brian Joseph Bender, I-Jen Chen, Chris de Graaf
2024	J	`jnl`	MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design. J. Cheminformatics Morgan C. Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf
2022	J	`jnl`	Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation. J. Cheminformatics Morgan C. Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf
2022	J	`jnl`	Re-evaluating sample efficiency in de novo molecule generation. CoRR Morgan C. Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf
2021	J	`jnl`	Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study. J. Cheminformatics Morgan C. Thomas, Robert T. Smith, Noel M. O'Boyle, Chris de Graaf, Andreas Bender
2016	J	`jnl`	Comparing structural fingerprints using a literature-based similarity benchmark. J. Cheminformatics Noel M. O'Boyle, Roger A. Sayle
2016	J	`jnl`	Efficient chemical-disease identification and relationship extraction using Wikipedia to improve recall. Database J. Biol. Databases Curation Daniel M. Lowe, Noel M. O'Boyle, Roger A. Sayle
2014	J	`jnl`	What compound should I make next? Using Matched Molecular Series for prospective medicinal chemistry. J. Cheminformatics Noel M. O'Boyle, Roger A. Sayle, Jonas Boström
2012	J	`jnl`	Cheminformatics. Commun. ACM 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
2012	J	`jnl`	Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI. J. Cheminformatics Noel M. O'Boyle
2011	J	`jnl`	Confab - Systematic generation of diverse low-energy conformers. J. Cheminformatics Noel M. O'Boyle, Tim Vandermeersch, Christopher J. Flynn, Anita R. Maguire, Geoffrey R. Hutchison
2011	J	`jnl`	Confab - generation of diverse low energy conformers. J. Cheminformatics Noel M. O'Boyle, Tim Vandermeersch, Geoffrey R. Hutchison
2011	J	`jnl`	De novo design of molecular wires with optimal properties for solar energy conversion. J. Cheminformatics Noel M. O'Boyle, Casey M. Campbell, Geoffrey R. Hutchison
2011	J	`jnl`	Open Babel: An open chemical toolbox. J. Cheminformatics Noel M. O'Boyle, Michael Banck, Craig A. James, Chris Morley, Tim Vandermeersch, Geoffrey R. Hutchison
2011	J	`jnl`	Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on. J. Cheminformatics 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
2011	J	`jnl`	Review of "Data Analysis with Open Source Tools" by Philipp K Janert. J. Cheminformatics Noel M. O'Boyle
2009	J	`jnl`	Testing Assumptions and Hypotheses for Rescoring Success in Protein-Ligand Docking. J. Chem. Inf. Model. Noel M. O'Boyle, John W. Liebeschuetz, Jason C. Cole
2008	J	`jnl`	Book Review of Gnuplot in Action. J. Chem. Inf. Model. Noel M. O'Boyle
2008	J	`jnl`	Using Buriedness To Improve Discrimination between Actives and Inactives in Docking. J. Chem. Inf. Model. Noel M. O'Boyle, Suzanne Clare Brewerton, Robin Taylor
2008	J	`jnl`	cclib: A library for package-independent computational chemistry algorithms. J. Comput. Chem. Noel M. O'Boyle, Adam L. Tenderholt, Karol M. Langner
2007	J	`jnl`	MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms. Nucleic Acids Res. 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
2007	J	`jnl`	Random Forest Models To Predict Aqueous Solubility. J. Chem. Inf. Model. David S. Palmer, Noel M. O'Boyle, Robert C. Glen, John B. O. Mitchell
2007	J	`jnl`	Userscripts for the Life Sciences. BMC Bioinform. Egon L. Willighagen, Noel M. O'Boyle, Harini Gopalakrishnan, Dazhi Jiao, Rajarshi Guha, Christoph Steinbeck, David J. Wild
2006	J	`jnl`	PYCHEM: a multivariate analysis package for python. Bioinform. Roger M. Jarvis, David Broadhurst, Helen E. Johnson, Noel M. O'Boyle, Royston Goodacre
2005	J	`jnl`	MACiE: a database of enzyme reaction mechanisms. Bioinform. Gemma L. Holliday, Gail J. Bartlett, Daniel E. Almonacid, Noel M. O'Boyle, Peter Murray-Rust, Janet M. Thornton, John B. O. Mitchell