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Noel 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
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
Efficient chemical-disease identification and relationship extraction using Wikipedia to improve recall. Database J. Biol. Databases Curation 2016 (2016) - [j19]Noel M. O'Boyle
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
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
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
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
Open Babel: An open chemical toolbox. J. Cheminformatics 3: 33 (2011) - [j10]Noel M. O'Boyle
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
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
cclib: A library for package-independent computational chemistry algorithms. J. Comput. Chem. 29(5): 839-845 (2008) - [j7]Noel M. O'Boyle
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
Userscripts for the Life Sciences. BMC Bioinform. 8 (2007) - [j4]David S. Palmer
Random Forest Models To Predict Aqueous Solubility. J. Chem. Inf. Model. 47(1): 150-158 (2007) - [j3]Gemma L. Holliday
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
PYCHEM: a multivariate analysis package for python. Bioinform. 22(20): 2565-2566 (2006) - 2005
- [j1]Gemma L. Holliday
MACiE: a database of enzyme reaction mechanisms. Bioinform. 21(23): 4315-4316 (2005)
Coauthor Index
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