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

5 papers align trajectories

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.

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 →
ZINC 15 – Ligand Discovery for Everyone

2015 2.2k citations Teague Sterling, John J. Irwin Journal of Chemical Information and Modeling profile →
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 →
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 →
Relating protein pharmacology by ligand chemistry

2007 1.6k citations Michael J. Keiser, Bryan L. Roth et al. profile →
Predicting new molecular targets for known drugs

2009 1.3k citations Michael J. Keiser, Vincent Setola et al. Nature profile →
Benchmarking Sets for Molecular Docking

2006 1.0k citations Brian K. Shoichet, John J. Irwin et al. Journal of Medicinal Chemistry profile →
Ultra-large library docking for discovering new chemotypes

2019 619 citations Jiankun Lyu, Trent E. Balius et al. Nature profile →
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 →
An Aggregation Advisor for Ligand Discovery

2015 328 citations John J. Irwin, Hayarpi Torosyan et al. Journal of Medicinal Chemistry profile →
A practical guide to large-scale docking

2021 310 citations Brian J. Bender, Stefan Gahbauer et al. Nature Protocols profile →
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 →
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 →
Modeling the expansion of virtual screening libraries

2023 96 citations Jiankun Lyu, John J. Irwin et al. Nature Chemical Biology profile →

Peers

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

Sort: Min cites: Since: Top N: Style:

20 of 20 papers shown

#	Work	Indexed citations
1	The impact of library size and scale of testing on virtual screening 2025 ·Nature Chemical Biology ·Fangyu Liu, Olivier Mailhot, (unknown), (unknown), (unknown), Xinyu Xu, (unknown), (unknown), Dmytro S. Radchenko, James S. Fraser, Yurii S. Moroz, John J. Irwin, Brian K. Shoichet	12
2	Docking for EP4R antagonists active against inflammatory pain 2023 ·Nature Communications ·Stefan Gahbauer, (unknown), Joao Bráz, Veronica Craik, Hye Jin Kang, Xiaobo Wan, Xi‐Ping Huang, Christian B. Billesbølle, Yongfeng Liu, Tao Che, Ishan Deshpande, (unknown), Elissa A. Fink, Ivan S. Kondratov, Yurii S. Moroz, John J. Irwin, Allan I. Basbaum, Bryan L. Roth, Brian K. Shoichet	19
3	Large-Scale Docking in the Cloud 2023 ·Journal of Chemical Information and Modeling ·(unknown), John J. Irwin	17
4	Structures of the σ2 receptor enable docking for bioactive ligand discovery 2021 ·Nature ·Assaf Alon, Jiankun Lyu, João M. Bráz, Tia A. Tummino, Veronica Craik, Matthew J. O’Meara, Chase M. Webb, Dmytro S. Radchenko, Yurii S. Moroz, Xi‐Ping Huang, Yongfeng Liu, Bryan L. Roth, John J. Irwin, Allan I. Basbaum, Brian K. Shoichet, Andrew C. Kruse	135
5	A practical guide to large-scale docking breakdown → 2021 ·Nature Protocols ·Brian J. Bender, Stefan Gahbauer, Andreas Luttens, Jiankun Lyu, Chase M. Webb, Reed M. Stein, Elissa A. Fink, Trent E. Balius, Jens Carlsson, John J. Irwin, Brian K. Shoichet	310
6	Property-Unmatched Decoys in Docking Benchmarks 2021 ·Journal of Chemical Information and Modeling ·Reed M. Stein, Yang Ying, Trent E. Balius, (unknown), Jiankun Lyu, Jennifer J. Young, Khanh Tang, Brian K. Shoichet, John J. Irwin	68
7	The activities of drug inactive ingredients on biological targets 2020 ·Science ·Joshua Pottel, Duncan Armstrong, Ling Zou, Alexander Fekete, Xi‐Ping Huang, Hayarpi Torosyan, Dallas Bednarczyk, Steven Whitebread, Barun Bhhatarai, Guiqing Liang, Hong Jin, S. Nassir Ghaemi, Samuel T. Slocum, Katalin Lukács, John J. Irwin, Ellen L. Berg, Kathleen M. Giacomini, Bryan L. Roth, Brian K. Shoichet, László Urbán	63
8	Covalent docking of large libraries for the discovery of chemical probes 2014 ·Nature Chemical Biology ·Nir London, Rand M. Miller, Shyam Krishnan, Kenji Uchida, John J. Irwin, O. Eidam, Lucie Gibold, Peter Cimermančič, Richard Bonnet, Brian K. Shoichet, Jack Taunton	208
9	Covalent Docking of Large Libraries for the Discovery of Chemical Probes 2014 ·Biophysical Journal ·Nir London, Rand M. Miller, John J. Irwin, O. Eidam, Lucie Gibold, Richard Bonnet, Brian K. Shoichet, Jack Taunton	6
10	Ligand Pose and Orientational Sampling in Molecular Docking 2013 ·PLoS ONE ·Ryan G. Coleman, (unknown), Teague Sterling, John J. Irwin, Brian K. Shoichet	141
11	Structure-based Discovery of Antagonists of Nuclear Receptor LRH-1 2013 ·Journal of Biological Chemistry ·Cindy Benod, Jens Carlsson, (unknown), Peter K. Hwang, John J. Irwin, Allison K. Doak, Brian K. Shoichet, Elena P. Sablin, Robert J. Fletterick	78
12	Identifying mechanism-of-action targets for drugs and probes 2012 ·Proceedings of the National Academy of Sciences ·Elisabet Gregori‐Puigjané, Vincent Setola, Jérôme Hert, (unknown), John J. Irwin, Eugen Lounkine, Lawrence J. Marnett, Bryan L. Roth, Brian K. Shoichet	134
13	ZINC: A Free Tool to Discover Chemistry for Biology breakdown → 2012 ·Journal of Chemical Information and Modeling ·John J. Irwin, Teague Sterling, Michael M. Mysinger, Erin S. D. Bolstad, Ryan G. Coleman	1902
14	Structure-based discovery of prescription drugs that interact with the norepinephrine transporter, NET 2011 ·Proceedings of the National Academy of Sciences ·Avner Schlessinger, Ethan G. Geier, Hao Fan, John J. Irwin, Brian K. Shoichet, Kathleen M. Giacomini, Andrej Săli	104
15	Structure-Based Discovery of A _2A Adenosine Receptor Ligands 2010 ·Journal of Medicinal Chemistry ·Jens Carlsson, Lena S. Yoo, Zhan-Guo Gao, John J. Irwin, Brian K. Shoichet, Kenneth A. Jacobson	190
16	The Presynaptic Component of the Serotonergic System is Required for Clozapine's Efficacy 2010 ·Neuropsychopharmacology ·Prem N. Yadav, Atheir I. Abbas, Martilias S. Farrell, Vincent Setola, Noah Sciaky, Xi‐Ping Huang, Wesley K. Kroeze, LaTasha K. Crawford, David Piel, Michael J. Keiser, John J. Irwin, Brian K. Shoichet, Evan S. Deneris, Jay A. Gingrich, Sheryl G. Beck, Bryan L. Roth	51
17	Predicting new molecular targets for known drugs breakdown → 2009 ·Nature ·Michael J. Keiser, Vincent Setola, John J. Irwin, Christian Laggner, Atheir I. Abbas, Sandra J. Hufeisen, Niels Jensen, (unknown), (unknown), Thuy Tran, (unknown), Richard A. Glennon, Jérôme Hert, Kelan Thomas, (unknown), Brian K. Shoichet, Bryan L. Roth	1251
18	Docking Screens: Right for the Right Reasons? 2009 ·Current Topics in Medicinal Chemistry ·Peter Kolb, John J. Irwin	93
19	Here Be Dragons: Docking and Screening in an Uncharted Region of Chemical Space 2005 ·SLAS DISCOVERY ·Ruth Brenk, John J. Irwin, Brian K. Shoichet	34
20	Docking and Drug Discovery 2002 ·TechConnect Briefs ·John J. Irwin, (unknown), Susan L. McGovern, Brian K. Shoichet, (unknown)	6

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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