Noel M. O’Boyle

20.9k total citations · 2 hit papers
45 papers, 15.2k citations indexed

About

Noel M. O’Boyle is a scholar working on Molecular Biology, Materials Chemistry and Computational Theory and Mathematics. According to data from OpenAlex, Noel M. O’Boyle has authored 45 papers receiving a total of 15.2k indexed citations (citations by other indexed papers that have themselves been cited), including 21 papers in Molecular Biology, 19 papers in Materials Chemistry and 17 papers in Computational Theory and Mathematics. Recurrent topics in Noel M. O’Boyle's work include Computational Drug Discovery Methods (17 papers), Machine Learning in Materials Science (10 papers) and Protein Structure and Dynamics (7 papers). Noel M. O’Boyle is often cited by papers focused on Computational Drug Discovery Methods (17 papers), Machine Learning in Materials Science (10 papers) and Protein Structure and Dynamics (7 papers). Noel M. O’Boyle collaborates with scholars based in United Kingdom, Ireland and United States. Noel M. O’Boyle's co-authors include Adam L. Tenderholt, Karol M. Langner, Geoffrey Hutchison, Craig A. James, Roger A. Sayle, Casey M. Campbell, John B. O. Mitchell, David Scott Palmer, Robert C. Glen and Johannes G. Vos and has published in prestigious journals such as Journal of the American Chemical Society, Chemical Society Reviews and Nucleic Acids Research.

In The Last Decade

Noel M. O’Boyle

43 papers receiving 14.9k citations

Hit Papers

Open Babel: An open chemical toolbox 2007 2026 2013 2019 2011 2007 2.5k 5.0k 7.5k
What are hit papers?

Hit papers significantly outperform the citation benchmark for their cohort. A paper qualifies if it has ≥500 total citations, achieves ≥1.5× the top-1% citation threshold for papers in the same subfield and year (this is the minimum needed to enter the top 1%, not the average within it), or reaches the top citation threshold in at least one of its specific research topics.

  1. Open Babel: An open chemical toolbox
    2011 7.5k citations Noel M. O’Boyle, Geoffrey Hutchison et al. Journal of Cheminformatics profile →
  2. cclib: A library for package‐independent computational chemistry algorithms
    2007 5.3k citations Noel M. O’Boyle, Adam L. Tenderholt et al. Journal of Computational Chemistry profile →

Peers

Noel M. O’Boyle
Geoffrey Hutchison United States
Ulf Ryde Sweden
Xiaojun Yao China
Hong‐Xing Zhang China
Roland Schulz United States
Colin R. Groom United Kingdom
Szilárd Páll Sweden
Romain M. Wolf Switzerland
Bernard Meunier France
Eva Zurek United States
Geoffrey Hutchison United States
Noel M. O’Boyle
Citations per year, relative to Noel M. O’Boyle Noel M. O’Boyle (= 1×) peers Geoffrey Hutchison

Countries citing papers authored by Noel M. O’Boyle

Since Specialization
Citations

This map shows the geographic impact of Noel M. O’Boyle's research. It shows the number of citations coming from papers published by authors working in each country. You can also color the map by specialization and compare the number of citations received by Noel M. O’Boyle with the expected number of citations based on a country's size and research output (numbers larger than one mean the country cites Noel M. O’Boyle more than expected).

Fields of papers citing papers by Noel M. O’Boyle

Since Specialization
Physical SciencesHealth SciencesLife SciencesSocial Sciences

This network shows the impact of papers produced by Noel M. O’Boyle. Nodes represent research fields, and links connect fields that are likely to share authors. Colored nodes show fields that tend to cite the papers produced by Noel M. O’Boyle. The network helps show where Noel M. O’Boyle may publish in the future.

Co-authorship network of co-authors of Noel M. O’Boyle

This figure shows the co-authorship network connecting the top 25 collaborators of Noel M. O’Boyle. A scholar is included among the top collaborators of Noel M. O’Boyle based on the total number of citations received by their joint publications. Widths of edges represent the number of papers authors have co-authored together. Node borders signify the number of papers an author published with Noel M. O’Boyle. Noel M. O’Boyle is excluded from the visualization to improve readability, since they are connected to all nodes in the network.

All Works

20 of 20 papers shown
1.
Manners, Emma J., et al.. (2026). Integrating artificial intelligence and manual curation to enhance bioassay annotations in ChEMBL. Journal of Cheminformatics. 18(1). 24–24.
2.
Thomas, Morgan, Pierre Matricon, Jonathan S. Mason, et al.. (2025). Identification of nanomolar adenosine A2A receptor ligands using reinforcement learning and structure-based drug design. Nature Communications. 16(1). 5485–5485. 2 indexed citations
3.
Malik, Adnan, Muhammad Arsalan, Juan Miguel Mosquera, et al.. (2025). ChEBI: re-engineered for a sustainable future. Nucleic Acids Research. 54(D1). D1768–D1778. 1 indexed citations
4.
Siragusa, Lydia, Simon Cross, Noel M. O’Boyle, et al.. (2024). Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential. Journal of Chemical Information and Modeling. 64(21). 8176–8192. 8 indexed citations
5.
Thomas, Morgan, Noel M. O’Boyle, Andreas Bender, & Chris de Graaf. (2024). MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design. Journal of Cheminformatics. 16(1). 64–64. 13 indexed citations
6.
Thomas, Morgan, Noel M. O’Boyle, Andreas Bender, & Chris de Graaf. (2022). Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation. Journal of Cheminformatics. 14(1). 68–68. 22 indexed citations
7.
Thomas, Morgan, R T Smith, Noel M. O’Boyle, Chris de Graaf, & Andreas Bender. (2021). Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study. Journal of Cheminformatics. 13(1). 39–39. 49 indexed citations
8.
Coghlan, Avril, Prudence Mutowo, Noel M. O’Boyle, et al.. (2018). Creating a screening set of potential anthelmintic compounds using ChEMBL. Protocol Exchange. 3 indexed citations
9.
O’Boyle, Noel M. & Roger A. Sayle. (2016). Comparing structural fingerprints using a literature-based similarity benchmark. Journal of Cheminformatics. 8(1). 36–36. 172 indexed citations
10.
Lowe, Daniel M., Noel M. O’Boyle, & Roger A. Sayle. (2016). Efficient chemical-disease identification and relationship extraction using Wikipedia to improve recall. Database. 2016. baw039–baw039. 18 indexed citations
11.
O’Boyle, Noel M., Roger A. Sayle, & Jonas Boström. (2014). What compound should I make next? Using Matched Molecular Series for prospective medicinal chemistry. Journal of Cheminformatics. 6(S1). O5–O5. 1 indexed citations
12.
O’Boyle, Noel M., David Scott Palmer, Florian Nigsch, & John B. O. Mitchell. (2008). Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction. Chemistry Central Journal. 2(1). 21–21. 30 indexed citations
13.
O’Boyle, Noel M. & Geoffrey Hutchison. (2008). Cinfony – combining Open Source cheminformatics toolkits behind a common interface. Chemistry Central Journal. 2(1). 24–24. 39 indexed citations
14.
O’Boyle, Noel M., et al.. (2008). Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit. Chemistry Central Journal. 2(1). 5–5. 313 indexed citations
15.
O’Boyle, Noel M., Adam L. Tenderholt, & Karol M. Langner. (2007). cclib: A library for package‐independent computational chemistry algorithms. Journal of Computational Chemistry. 29(5). 839–845. 5256 indexed citations breakdown →
16.
Willighagen, Egon, Noel M. O’Boyle, Dazhi Jiao, et al.. (2007). Userscripts for the Life Sciences. BMC Bioinformatics. 8(1). 487–487. 16 indexed citations
17.
Holliday, Gemma L., Gail J. Bartlett, Daniel E. Almonacid, et al.. (2005). MACiE: a database of enzyme reaction mechanisms. Bioinformatics. 21(23). 4315–4316. 39 indexed citations
18.
Browne, Wesley R., Noel M. O’Boyle, John J. McGarvey, & Johannes G. Vos. (2005). Elucidating excited state electronic structure and intercomponent interactions in multicomponent and supramolecular systems. Chemical Society Reviews. 34(8). 641–641. 158 indexed citations
19.
Guckian, Adrian, M. Ciesielski, Olaf Walter, et al.. (2004). Assessment of intercomponent interaction in phenylene bridged dinuclear ruthenium(ii) and osmium(ii) polypyridyl complexes. Dalton Transactions. 3943–3943. 29 indexed citations
20.
O’Brien, Luke, Marco Duati, Sven Rau, et al.. (2004). Synthesis and characterisation of ruthenium complexes containing a pendent catechol ring. Dalton Transactions. 514–522. 12 indexed citations

Rankless uses publication and citation data sourced from OpenAlex, an open and comprehensive bibliographic database. While OpenAlex provides broad and valuable coverage of the global research landscape, it—like all bibliographic datasets—has inherent limitations. These include incomplete records, variations in author disambiguation, differences in journal indexing, and delays in data updates. As a result, some metrics and network relationships displayed in Rankless may not fully capture the entirety of a scholar's output or impact.

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