John J. Irwin

Also affiliated with University of California System

Computer ScienceBiochemistry, Genetics and Molecular BiologyChemistry

Pilot corpus only

This score is computed over theSindex pilot corpus and does not cover the full scientific literature. Scores are relative to papers we have ingested — papers, authors, and institutions outside the pilot are not represented. Methodology.

Top 1%percentile

5.1Author DataRank

Indexed papers

2in pilot corpus

datarank_citation_only_1hop_v6· scope data_onlyMethodology

Why this DataRank?

An author's DataRank is the sum of the DataRanks of all 2 indexed papers attributed to them. A prolific author with many moderate-impact papers can outrank one with a single high-impact paper.

Author scores recompute whenever paper DataRanks are refreshed, so this number lags the underlying paper scores by at most one batch run.

Read the full methodology →

The highest-impact dataset this researcher has shared, ranked by DataRank — the single contribution doing the most to lift their data-sharing standing.

ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery

Journal of Chemical Information and Modeling(2023)10.1021/acs.jcim.2c01253

Top 6%

4.0DataRank

Top 6%279 citations

Khanh Tang, Mar Castanon, John J. Gutierrez, Munkhzul Khurelbaatar, Chinzorig Dandarchuluun +3 more

Papers

Driven by 47 papers — median percentile 88. Top paper: “ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery”.

ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery

Journal of Chemical Information and Modeling(2023)10.1021/acs.jcim.2c01253

Top 6%

4.0DataRank

Top 6%279 citations

Khanh Tang, Mar Castanon, John J. Gutierrez, Munkhzul Khurelbaatar, Chinzorig Dandarchuluun +3 more

ZINC-22 - A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery

ChemRxiv(2022)10.26434/chemrxiv-2022-82czl

Top 19%

1.1DataRank

Top 19%19 citations

Khanh Tang, José Alberto Barroso Castañon, John J. Gutierrez, Munkhzul Khurelbaatar, Chinzorig Dandarchuluun +3 more

CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13

Journal of Chemical Information and Modeling(2025)10.1021/acs.jcim.5c00535

N/A

0.292DataRank · unranked

6 citations

Madhushika Silva, Ayaz Ahmad, Oscar E. A. Arce, Roly J. Armstrong, Cheryl Arrowsmith +105 more

CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13

ChemRxiv(2025)10.26434/chemrxiv-2025-8f0rq-v3

N/A

0.165DataRank · unranked

2 citations

Madhushika Silva, Abd Al‐Aziz A. Abu‐Saleh, Ayaz Ahmad, Jesus Antonio Alvarado-Huayhuaz, Oscar E. A. Arce +104 more

CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13

ChemRxiv(2025)10.26434/chemrxiv-2025-8f0rq

N/A

0.150DataRank · unranked

1 citations

Madhushika Silva, Abd Al‐Aziz A. Abu‐Saleh, Ayaz Ahmad, Jesus Antonio Alvarado-Huayhuaz, Oscar E. A. Arce +104 more

Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking

Science Advances(2021)10.1126/sciadv.abf8711

N/A

0DataRank · unranked

209 citations

G.J. Correy, Stefan Gahbauer, D. Fearon, Taiasean Wu, Roberto Efraín Díaz +48 more

Structures of the σ2 receptor enable docking for bioactive ligand discovery

Nature(2021)10.1038/s41586-021-04175-x

N/A

0DataRank · unranked

198 citations

Jiankun Lyu, João M. Bráz, Tia A. Tummino, Veronica Craik, Matthew J. O’Meara +11 more

CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding

UCL Discovery (University College London)(2021)10.33774/chemrxiv-2021-rzq4n

N/A

0DataRank · unranked

13 citations

Rima Al‐awar, Rommie E. Amaro, C.H. Arrowsmith, Hátylas Azevedo, Robert A. Batey +34 more

Crystal structures of the σ 2 receptor template large-library docking for selective chemotypes active in vivo

bioRxiv (Cold Spring Harbor Laboratory)(2021)10.1101/2021.04.29.441652

N/A

0DataRank · unranked

7 citations

Jiankun Lyu, João M. Bráz, Tia A. Tummino, Veronica Craik, Matthew J. O’Meara +11 more

CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding

ChemRxiv(2021)10.26434/chemrxiv-2021-rzq4n

N/A

0DataRank · unranked

0 citations

Rima Al‐awar, Rommie E. Amaro, C.H. Arrowsmith, Hátylas Azevedo, Robert A. Batey +34 more

Structure-based discovery of nonopioid analgesics acting through the α 2A -adrenergic receptor

Science(2022)10.1126/science.abn7065

N/A

0DataRank · unranked

154 citations

Jun Xu, Harald Hübner, João M. Bráz, Philipp Seemann, Charlotte Avet +19 more

Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 Macrodomain of SARS-CoV-2

bioRxiv (Cold Spring Harbor Laboratory)(2022)10.1101/2022.06.27.497816

N/A

0DataRank · unranked

15 citations

G.J. Correy, M. Schuller, Matteo P. Ferla, Yagmur U. Doruk, Moira Rachman +17 more

Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors

bioRxiv (Cold Spring Harbor Laboratory)(2022)10.1101/2022.07.05.498881

N/A

0DataRank · unranked

10 citations

Conner Bardine, Stefan Gahbauer, Isha Singh, Kris M. White, Shuo Gu +19 more

Modeling the expansion of virtual screening libraries

ChemRxiv(2022)10.26434/chemrxiv-2022-6lv34

N/A

0DataRank · unranked

7 citations

John J. Irwin, Brian K. Shoichet, Jiankun Lyu

Modeling the expansion of virtual screening libraries

ChemRxiv(2022)10.26434/chemrxiv-2022-6lv34-v2

N/A

0DataRank · unranked

3 citations

John J. Irwin, Brian K. Shoichet, Jiankun Lyu

Modeling the expansion of virtual screening libraries

Nature Chemical Biology(2023)10.1038/s41589-022-01234-w

N/A

0DataRank · unranked

176 citations

John J. Irwin, Brian K. Shoichet, Jiankun Lyu

Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2

Proceedings of the National Academy of Sciences(2023)10.1073/pnas.2212931120

N/A

0DataRank · unranked

132 citations

G.J. Correy, M. Schuller, Matteo P. Ferla, Yagmur U. Doruk, Moira Rachman +17 more

Structure-based discovery of conformationally selective inhibitors of the serotonin transporter

Cell(2023)10.1016/j.cell.2023.04.010

N/A

0DataRank · unranked

97 citations

Anubha Seth, Christian B. Billesbølle, João M. Bráz, Ramona M. Rodriguiz, Kasturi Roy +16 more

Structure-Based Discovery of Inhibitors of the SARS-CoV-2 Nsp14 N7-Methyltransferase

Journal of Medicinal Chemistry(2023)10.1021/acs.jmedchem.2c02120

N/A

0DataRank · unranked

48 citations

Fengling Li, Elissa A. Fink, Irene Chau, Alice Shi Ming Li, Annia Rodríguez‐Hernández +18 more

Large library docking for novel SARS‐CoV ‐2 main protease non‐covalent and covalent inhibitors

Protein Science(2023)10.1002/pro.4712

N/A

0DataRank · unranked

43 citations

Conner Bardine, Stefan Gahbauer, Isha Singh, Tyler C. Detomasi, Kris M. White +26 more

Docking for EP4R antagonists active against inflammatory pain

Nature Communications(2023)10.1038/s41467-023-43506-6

N/A

0DataRank · unranked

39 citations

Chelsea DeLeon, João Braz, Veronica Craik, Hye Jin Kang, Xiaobo Wan +14 more

Large-Scale Docking in the Cloud

Journal of Chemical Information and Modeling(2023)10.1021/acs.jcim.3c00031

N/A

0DataRank · unranked

28 citations

John J. Irwin, Benjamin I. Tingle

AlphaFold2 structures template ligand discovery

bioRxiv (Cold Spring Harbor Laboratory)(2023)10.1101/2023.12.20.572662

N/A

0DataRank · unranked

19 citations

Nicholas J. Kapolka, Ryan H. Gumpper, Assaf Alon, Liang Wang, Manish K. Jain +15 more

Large library docking for cannabinoid-1 receptor agonists with reduced side effects

bioRxiv (Cold Spring Harbor Laboratory)(2023)10.1101/2023.02.27.530254

N/A

0DataRank · unranked

12 citations

Christos Iliopoulos‐Tsoutsouvas, João M. Bráz, Evan S. O’Brien, Reed M. Stein, Veronica Craik +23 more

Small vs. Large Library Docking for Positive Allosteric Modulators of the Calcium Sensing Receptor

bioRxiv (Cold Spring Harbor Laboratory)(2023)10.1101/2023.12.27.573448

N/A

0DataRank · unranked

4 citations

Cheng-Guo Wu, Chia‐Ling Tu, Isabella Glenn, Justin Meyerowitz, Anat Levit Kaplan +9 more

DockOpt: A Tool for Automatic Optimization of Docking Models

ChemRxiv(2023)10.26434/chemrxiv-2023-6h2c9-v3

N/A

0DataRank · unranked

3 citations

Khanh Tang, Olivier Mailhot, John J. Irwin, Ian Knight

A Mechanism to Open Academic Chemistry to High-Throughput Virtual Screening

ChemRxiv(2023)10.26434/chemrxiv-2023-jgbgv

N/A

0DataRank · unranked

3 citations

Grace K. Shimokura, F. G. West, Tabitha E. Wood, Robert A Batey, John J. Irwin +2 more

Structure-based discovery of inhibitors of the SARS-CoV-2 Nsp14 N7 -methyltransferase

bioRxiv (Cold Spring Harbor Laboratory)(2023)10.1101/2023.01.12.523677

N/A

0DataRank · unranked

2 citations

Fengling Li, Elissa A. Fink, Irene Chau, Alice Li, Annia Rodríguez‐Hernández +18 more

Large Scale Docking in the Cloud

ChemRxiv(2023)10.26434/chemrxiv-2023-f182x

N/A

0DataRank · unranked

1 citations

Benjamin I. Tingle, John J. Irwin

DOCK Blaster 2.0 - Automated Optimization of Docking Models using Retrospective Docking

ChemRxiv(2023)10.26434/chemrxiv-2023-6h2c9-v2

N/A

0DataRank · unranked

1 citations

Khanh Tang, Olivier Mailhot, John J. Irwin, Ian Knight

DOCK Blaster 2.0 - An Investigation of Automated Docking

ChemRxiv(2023)10.26434/chemrxiv-2023-6h2c9

N/A

0DataRank · unranked

0 citations

Khanh Tang, John J. Irwin, Ian Knight

AlphaFold2 structures guide prospective ligand discovery

Science(2024)10.1126/science.adn6354

N/A

0DataRank · unranked

145 citations

Nicholas J. Kapolka, Ryan H. Gumpper, Assaf Alon, Liang Wang, Manish K. Jain +16 more

Large library docking identifies positive allosteric modulators of the calcium-sensing receptor

Science(2024)10.1126/science.ado1868

N/A

0DataRank · unranked

45 citations

Cheng-Guo Wu, Chia‐Ling Tu, Isabella Glenn, Justin Meyerowitz, Anat Levit +9 more

Structure-based discovery of CFTR potentiators and inhibitors

Cell(2024)10.1016/j.cell.2024.04.046

N/A

0DataRank · unranked

32 citations

Anat Levit Kaplan, Jesper Levring, Jürgen Einsiedel, Stephanie Tiedt, Katharina Distler +9 more

CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson’s Disease Associated Protein

Journal of Chemical Information and Modeling(2024)10.1021/acs.jcim.4c01267

N/A

0DataRank · unranked

26 citations

Suzanne Ackloo, C.H. Arrowsmith, Fuqiang Ban, Christopher Barden, Hartmut Beck +91 more

DockOpt: A Tool for Automatic Optimization of Docking Models

Journal of Chemical Information and Modeling(2024)10.1021/acs.jcim.3c01406

N/A

0DataRank · unranked

6 citations

Olivier Mailhot, Khanh Tang, John J. Irwin, Ian Knight

The impact of Library Size and Scale of Testing on Virtual Screening

bioRxiv (Cold Spring Harbor Laboratory)(2024)10.1101/2024.07.08.602536

N/A

0DataRank · unranked

7 citations

Olivier Mailhot, Isabella Glenn, Seth F. Vigneron, Violla Bassim, Xinyu Xu +8 more

The Pan-Canadian Chemical Library: A Mechanism to Open Academic Chemistry to High-Throughput Virtual Screening

Scientific Data(2024)10.1038/s41597-024-03443-5

N/A

0DataRank · unranked

10 citations

Grace K. Shimokura, F. G. West, Tabitha E. Wood, Robert A. Batey, John J. Irwin +2 more

CACHE Challenge #1: targeting the WDR domain of LRRK2, a Parkinson’s Disease associated protein

bioRxiv (Cold Spring Harbor Laboratory)(2024)10.1101/2024.07.18.603797

N/A

0DataRank · unranked

5 citations

Suzanne Ackloo, C.H. Arrowsmith, Fuqiang Ban, Christopher Barden, Hartmut Beck +90 more

The impact of library size and scale of testing on virtual screening

Nature Chemical Biology(2025)10.1038/s41589-024-01797-w

N/A

0DataRank · unranked

42 citations

Olivier Mailhot, Isabella Glenn, Seth F. Vigneron, Violla Bassim, Xinyu Xu +8 more

Virtual library docking for cannabinoid-1 receptor agonists with reduced side effects

Nature Communications(2025)10.1038/s41467-025-57136-7

N/A

0DataRank · unranked

13 citations

Christos Iliopoulos‐Tsoutsouvas, João Braz, Evan S. O’Brien, Reed M. Stein, Veronica Craik +23 more

CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2

ChemRxiv(2025)10.26434/chemrxiv-2025-d1v7v

N/A

0DataRank · unranked

0 citations

Madhushika Silva, G.J. Correy, Abd Al‐Aziz A. Abu‐Saleh, Suzanne Ackloo, C. Arrowsmith +74 more

Docking for EP4R antagonists active against inflammatory pain

UNC Libraries(2025)10.17615/545v-9x45

N/A

0DataRank · unranked

0 citations

Chelsea DeLeon, Bryan L. Roth, Brian K. Shoichet, Christian B. Billesbølle, Stefan Gahbauer +14 more

The activities of drug inactive ingredients on biological targets

Science(2020)10.1126/science.aaz9906

N/A

0DataRank · unranked

88 citations

Duncan Armstrong, Ling Zou, Alexander Fekete, Xi‐Ping Huang, Hayarpi Torosyan +15 more

Fragment Binding to the Nsp3 Macrodomain of SARS-CoV-2 Identified Through Crystallographic Screening and Computational Docking

bioRxiv (Cold Spring Harbor Laboratory)(2020)10.1101/2020.11.24.393405

N/A

0DataRank · unranked

41 citations

G.J. Correy, Stefan Gahbauer, D. Fearon, Taiasean Wu, Roberto Efraín Díaz +47 more

Chemical informatics and target identification in a zebrafish phenotypic screen

UNC Libraries(2020)10.17615/90rb-b065

N/A

0DataRank · unranked

0 citations

Henry C. Lin, Christian Laggner, Bryan L. Roth, Vincent Setola, David Kokel +7 more

Ligand discovery from a dopamine D3 receptor homology model and crystal structure

UNC Libraries(2020)10.17615/e45z-q037

N/A

0DataRank · unranked

0 citations

Avner Schlessinger, Brian K. Shoichet, Hao Fan, Jens Carlsson, John J. Irwin +4 more

John J. Irwin

Indexed papers

Top data-sharing exemplar

Papers