John J. Irwin

29.6k total citations · 14 hit papers
87 papers, 20.2k citations indexed

About

John J. Irwin is a scholar working on Molecular Biology, Computational Theory and Mathematics and Organic Chemistry. According to data from OpenAlex, John J. Irwin has authored 87 papers receiving a total of 20.2k indexed citations (citations by other indexed papers that have themselves been cited), including 62 papers in Molecular Biology, 50 papers in Computational Theory and Mathematics and 18 papers in Organic Chemistry. Recurrent topics in John J. Irwin's work include Computational Drug Discovery Methods (50 papers), Chemical Synthesis and Analysis (20 papers) and Receptor Mechanisms and Signaling (17 papers). John J. Irwin is often cited by papers focused on Computational Drug Discovery Methods (50 papers), Chemical Synthesis and Analysis (20 papers) and Receptor Mechanisms and Signaling (17 papers). John J. Irwin collaborates with scholars based in United States, Ukraine and Canada. John J. Irwin's co-authors include Brian K. Shoichet, Teague Sterling, Michael M. Mysinger, Bryan L. Roth, Michael J. Keiser, Ryan G. Coleman, Niu Huang, Erin S. D. Bolstad, Blaine N. Armbruster and Paul Ernsberger and has published in prestigious journals such as Nature, Science and Cell.

In The Last Decade

John J. Irwin

85 papers receiving 19.8k citations

Hit Papers

ZINC − A Free Database of Commercially Available Compound... 2004 2026 2011 2018 2004 2015 2012 2012 2007 1000 2.0k 3.0k
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. ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
    2004 3.1k citations John J. Irwin, Brian K. Shoichet Journal of Chemical Information and Modeling profile →
  2. ZINC 15 – Ligand Discovery for Everyone
    2015 2.2k citations Teague Sterling, John J. Irwin Journal of Chemical Information and Modeling profile →
  3. ZINC: A Free Tool to Discover Chemistry for Biology
    2012 1.9k citations John J. Irwin, Teague Sterling et al. Journal of Chemical Information and Modeling profile →
  4. Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking
    2012 1.7k citations Michael M. Mysinger, John J. Irwin et al. Journal of Medicinal Chemistry profile →
  5. Relating protein pharmacology by ligand chemistry
    2007 1.6k citations Michael J. Keiser, Bryan L. Roth et al. profile →
  6. Predicting new molecular targets for known drugs
    2009 1.3k citations Michael J. Keiser, Vincent Setola et al. Nature profile →
  7. Benchmarking Sets for Molecular Docking
    2006 1.0k citations Brian K. Shoichet, John J. Irwin et al. Journal of Medicinal Chemistry profile →
  8. Ultra-large library docking for discovering new chemotypes
    2019 619 citations Jiankun Lyu, Trent E. Balius et al. Nature profile →
  9. ZINC20—A Free Ultralarge-Scale Chemical Database for Ligand Discovery
    2020 556 citations John J. Irwin, Khanh Tang et al. Journal of Chemical Information and Modeling profile →
  10. An Aggregation Advisor for Ligand Discovery
    2015 328 citations John J. Irwin, Hayarpi Torosyan et al. Journal of Medicinal Chemistry profile →
  11. A practical guide to large-scale docking
    2021 310 citations Brian J. Bender, Stefan Gahbauer et al. Nature Protocols profile →
  12. Structure-based discovery of β 2 -adrenergic receptor ligands
    2009 238 citations Peter Kolb, John J. Irwin et al. Proceedings of the National Academy of Sciences profile →
  13. ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery
    2023 117 citations Khanh Tang, Yurii S. Moroz et al. Journal of Chemical Information and Modeling profile →
  14. Modeling the expansion of virtual screening libraries
    2023 96 citations Jiankun Lyu, John J. Irwin et al. Nature Chemical Biology profile →

Peers — A (Enhanced Table)

Peers by citation overlap · career bar shows stage (early→late) cites · hero ref

Name h Career Trend Papers Cites
John J. Irwin United States 48 13.3k 11.3k 2.8k 2.8k 2.6k 87 20.2k
Gisbert Schneider Switzerland 70 13.3k 1.0× 10.2k 0.9× 3.3k 1.2× 3.7k 1.4× 2.9k 1.1× 453 22.9k
G. Klebe Germany 65 14.6k 1.1× 8.8k 0.8× 5.0k 1.8× 3.8k 1.4× 1.9k 0.8× 384 22.2k
John P. Overington United Kingdom 41 11.7k 0.9× 6.9k 0.6× 1.5k 0.5× 2.4k 0.9× 1.6k 0.6× 97 16.7k
Tingjun Hou China 81 16.1k 1.2× 10.6k 0.9× 3.8k 1.4× 5.4k 2.0× 1.9k 0.7× 554 29.3k
Tudor I. Oprea United States 68 9.4k 0.7× 6.6k 0.6× 2.3k 0.8× 1.2k 0.4× 1.9k 0.7× 244 18.6k
Woody Sherman United States 51 10.2k 0.8× 5.5k 0.5× 3.1k 1.1× 1.8k 0.6× 1.5k 0.6× 105 16.8k
Andrew R. Leach United Kingdom 33 9.1k 0.7× 6.9k 0.6× 2.6k 0.9× 2.1k 0.7× 1.5k 0.6× 86 14.8k
Hualiang Jiang China 80 17.1k 1.3× 6.7k 0.6× 6.4k 2.3× 2.1k 0.8× 2.8k 1.1× 713 30.2k
Robert C. Glen United Kingdom 47 8.3k 0.6× 6.0k 0.5× 2.6k 0.9× 1.6k 0.6× 2.0k 0.8× 201 14.6k
Michel F. Sanner United States 28 14.0k 1.0× 6.1k 0.5× 6.0k 2.1× 2.1k 0.7× 2.5k 1.0× 53 25.6k

Countries citing papers authored by John J. Irwin

Since Specialization
Citations

This map shows the geographic impact of John J. Irwin'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 John J. Irwin with the expected number of citations based on a country's size and research output (numbers larger than one mean the country cites John J. Irwin more than expected).

Fields of papers citing papers by John J. Irwin

Since Specialization
Physical SciencesHealth SciencesLife SciencesSocial Sciences

This network shows the impact of papers produced by John J. Irwin. 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 John J. Irwin. The network helps show where John J. Irwin may publish in the future.

Co-authorship network of co-authors of John J. Irwin

This figure shows the co-authorship network connecting the top 25 collaborators of John J. Irwin. A scholar is included among the top collaborators of John J. Irwin 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 John J. Irwin. John J. Irwin 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.
Liu, Fangyu, Olivier Mailhot, Xinyu Xu, et al.. (2025). The impact of library size and scale of testing on virtual screening. Nature Chemical Biology. 21(7). 1039–1045. 12 indexed citations
2.
Gahbauer, Stefan, Joao Bráz, Veronica Craik, et al.. (2023). Docking for EP4R antagonists active against inflammatory pain. Nature Communications. 14(1). 8067–8067. 19 indexed citations
3.
Irwin, John J., et al.. (2023). Large-Scale Docking in the Cloud. Journal of Chemical Information and Modeling. 63(9). 2735–2741. 17 indexed citations
4.
Alon, Assaf, Jiankun Lyu, João M. Bráz, et al.. (2021). Structures of the σ2 receptor enable docking for bioactive ligand discovery. Nature. 600(7890). 759–764. 135 indexed citations
5.
Bender, Brian J., Stefan Gahbauer, Andreas Luttens, et al.. (2021). A practical guide to large-scale docking. Nature Protocols. 16(10). 4799–4832. 310 indexed citations breakdown →
6.
Stein, Reed M., Yang Ying, Trent E. Balius, et al.. (2021). Property-Unmatched Decoys in Docking Benchmarks. Journal of Chemical Information and Modeling. 61(2). 699–714. 68 indexed citations
7.
Pottel, Joshua, Duncan Armstrong, Ling Zou, et al.. (2020). The activities of drug inactive ingredients on biological targets. Science. 369(6502). 403–413. 63 indexed citations
8.
London, Nir, Rand M. Miller, Shyam Krishnan, et al.. (2014). Covalent docking of large libraries for the discovery of chemical probes. Nature Chemical Biology. 10(12). 1066–1072. 208 indexed citations
9.
London, Nir, Rand M. Miller, John J. Irwin, et al.. (2014). Covalent Docking of Large Libraries for the Discovery of Chemical Probes. Biophysical Journal. 106(2). 264a–264a. 6 indexed citations
10.
Coleman, Ryan G., et al.. (2013). Ligand Pose and Orientational Sampling in Molecular Docking. PLoS ONE. 8(10). e75992–e75992. 141 indexed citations
11.
Benod, Cindy, Jens Carlsson, Peter K. Hwang, et al.. (2013). Structure-based Discovery of Antagonists of Nuclear Receptor LRH-1. Journal of Biological Chemistry. 288(27). 19830–19844. 78 indexed citations
12.
Gregori‐Puigjané, Elisabet, Vincent Setola, Jérôme Hert, et al.. (2012). Identifying mechanism-of-action targets for drugs and probes. Proceedings of the National Academy of Sciences. 109(28). 11178–11183. 134 indexed citations
13.
Irwin, John J., Teague Sterling, Michael M. Mysinger, Erin S. D. Bolstad, & Ryan G. Coleman. (2012). ZINC: A Free Tool to Discover Chemistry for Biology. Journal of Chemical Information and Modeling. 52(7). 1757–1768. 1902 indexed citations breakdown →
14.
Schlessinger, Avner, Ethan G. Geier, Hao Fan, et al.. (2011). Structure-based discovery of prescription drugs that interact with the norepinephrine transporter, NET. Proceedings of the National Academy of Sciences. 108(38). 15810–15815. 104 indexed citations
15.
Carlsson, Jens, Lena S. Yoo, Zhan-Guo Gao, et al.. (2010). Structure-Based Discovery of A 2A Adenosine Receptor Ligands. Journal of Medicinal Chemistry. 53(9). 3748–3755. 190 indexed citations
16.
Yadav, Prem N., Atheir I. Abbas, Martilias S. Farrell, et al.. (2010). The Presynaptic Component of the Serotonergic System is Required for Clozapine's Efficacy. Neuropsychopharmacology. 36(3). 638–651. 51 indexed citations
17.
Keiser, Michael J., Vincent Setola, John J. Irwin, et al.. (2009). Predicting new molecular targets for known drugs. Nature. 462(7270). 175–181. 1251 indexed citations breakdown →
18.
Kolb, Peter & John J. Irwin. (2009). Docking Screens: Right for the Right Reasons?. Current Topics in Medicinal Chemistry. 9(9). 755–770. 93 indexed citations
19.
Brenk, Ruth, John J. Irwin, & Brian K. Shoichet. (2005). Here Be Dragons: Docking and Screening in an Uncharted Region of Chemical Space. SLAS DISCOVERY. 10(7). 667–674. 34 indexed citations
20.
Irwin, John J., et al.. (2002). Docking and Drug Discovery. TechConnect Briefs. 2(2002). 50–51. 6 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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