default search action
Google
Google Scholar
Semantic Scholar
Internet Archive Scholar
CiteSeerX
ORCIDNoel M. O'Boyle
Person information
Refine list
refinements active!
zoomed in on ?? of ?? records
view refined list in
export refined list as
Journal Articles
- 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) - 2021
- [j21]Morgan C. 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): 39 (2021) - 2016
- [j20]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) - [j19]Noel M. O'Boyle, Roger A. Sayle:
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, Jonas Boström:
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, 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): 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, Tim Vandermeersch, Christopher J. Flynn, Anita R. Maguire, Geoffrey R. Hutchison:
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, Michael Banck, Craig A. James, Chris Morley, Tim Vandermeersch, Geoffrey R. Hutchison:
Open Babel: An open chemical toolbox. J. Cheminformatics 3: 33 (2011) - [j10]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: 37 (2011) - 2009
- [j9]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): 1871-1878 (2009) - 2008
- [j8]Noel M. O'Boyle, Adam L. Tenderholt, Karol M. Langner:
cclib: A library for package-independent computational chemistry algorithms. J. Comput. Chem. 29(5): 839-845 (2008) - [j7]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): 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, Noel M. O'Boyle, Harini Gopalakrishnan, Dazhi Jiao, Rajarshi Guha, Christoph Steinbeck, David J. Wild:
Userscripts for the Life Sciences. BMC Bioinform. 8 (2007) - [j4]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): 150-158 (2007) - [j3]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): 515-520 (2007) - 2006
- [j2]Roger M. Jarvis, David Broadhurst, Helen E. Johnson, Noel M. O'Boyle, Royston Goodacre:
PYCHEM: a multivariate analysis package for python. Bioinform. 22(20): 2565-2566 (2006) - 2005
- [j1]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): 4315-4316 (2005)
Informal and Other Publications
- 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)
Coauthor Index
manage site settings
To protect your privacy, all features that rely on external API calls from your browser are turned off by default. You need to opt-in for them to become active. All settings here will be stored as cookies with your web browser. For more information see our F.A.Q.
Unpaywalled article links
Add open access links from 
to the list of external document links (if available).
Privacy notice: By enabling the option above, your browser will contact the API of unpaywall.org to load hyperlinks to open access articles. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Unpaywall privacy policy.
Archived links via Wayback Machine
For web page which are no longer available, try to retrieve content from the 
of the Internet Archive (if available).
Privacy notice: By enabling the option above, your browser will contact the API of archive.org to check for archived content of web pages that are no longer available. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Internet Archive privacy policy.
Reference lists
Add a list of references from 
, 
, and 
to record detail pages.
load references from crossref.org and opencitations.net
Privacy notice: By enabling the option above, your browser will contact the APIs of crossref.org, opencitations.net, and semanticscholar.org to load article reference information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Crossref privacy policy and the OpenCitations privacy policy, as well as the AI2 Privacy Policy covering Semantic Scholar.
Citation data
Add a list of citing articles from and to record detail pages.
load citations from opencitations.net
Privacy notice: By enabling the option above, your browser will contact the API of opencitations.net and semanticscholar.org to load citation information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the OpenCitations privacy policy as well as the AI2 Privacy Policy covering Semantic Scholar.
OpenAlex data
Load additional information about publications from 
.
Privacy notice: By enabling the option above, your browser will contact the API of openalex.org to load additional information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the information given by OpenAlex.
last updated on 2025-01-09 13:03 CET by the dblp team
all metadata released as open data under CC0 1.0 license
see also: Terms of Use | Privacy Policy | Imprint
dblp was originally created in 1993 at:
since 2018, dblp has been operated and maintained by:
the dblp computer science bibliography is funded and supported by:
