Noel M. O'Boyle

Orcid: 0000-0003-4879-2003

According to our database1, Noel M. O'Boyle authored at least 24 papers between 2005 and 2024.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of four.

Timeline

Legend:

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PhD thesis 
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Online presence:

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Bibliography

2024
MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design.
J. Cheminformatics, December, 2024

2022
Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation.
J. Cheminformatics, 2022

Re-evaluating sample efficiency in de novo molecule generation.
CoRR, 2022

2021
Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study.
J. Cheminformatics, 2021

2016
Comparing structural fingerprints using a literature-based similarity benchmark.
J. Cheminformatics, 2016

Efficient chemical-disease identification and relationship extraction using Wikipedia to improve recall.
Database J. Biol. Databases Curation, 2016

2014
What compound should I make next? Using Matched Molecular Series for prospective medicinal chemistry.
J. Cheminformatics, 2014

2012
Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI.
J. Cheminformatics, 2012

Cheminformatics.
Commun. ACM, 2012

2011
Confab - generation of diverse low energy conformers.
J. Cheminformatics, 2011

Confab - Systematic generation of diverse low-energy conformers.
J. Cheminformatics, 2011

Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on.
J. Cheminformatics, 2011

De novo design of molecular wires with optimal properties for solar energy conversion.
J. Cheminformatics, 2011

Open Babel: An open chemical toolbox.
J. Cheminformatics, 2011

Review of "Data Analysis with Open Source Tools" by Philipp K Janert.
J. Cheminformatics, 2011

2009
Testing Assumptions and Hypotheses for Rescoring Success in Protein-Ligand Docking.
J. Chem. Inf. Model., 2009

2008
Using Buriedness To Improve Discrimination between Actives and Inactives in Docking.
J. Chem. Inf. Model., 2008

Book Review of Gnuplot in Action.
J. Chem. Inf. Model., 2008

cclib: A library for package-independent computational chemistry algorithms.
J. Comput. Chem., 2008

2007
MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms.
Nucleic Acids Res., 2007

Random Forest Models To Predict Aqueous Solubility.
J. Chem. Inf. Model., 2007

Userscripts for the Life Sciences.
BMC Bioinform., 2007

2006
PYCHEM: a multivariate analysis package for python.
Bioinform., 2006

2005
MACiE: a database of enzyme reaction mechanisms.
Bioinform., 2005


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