John J Irwin

ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 35

Top Venues

Journal of chemical information and modeling

Science (New York, N.Y.)

bioRxiv : the preprint server for biology

Nature chemical biology

UCSF

Swiss Federal Institute of Technology in Zurich (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

UCSF Jul 01 2014

United States

Adjunct Associate Professor :: Pharmaceutical Chemistry

Education History

Swiss Federal Institute of Technology in Zurich Jan 18 1988 - Jan 31 1991

Switzerland

PHD

University of Toronto

Canada

MSC

University of Toronto

Canada

BSC :: Chemistry

Publications

Jiankun Lyu, Nicholas J Kapolka, Ryan Gumpper, Assaf Alon, Liang Wang, Manish Kumar Jain, Ximena Barros-Álvarez, Kensuke Sakamoto, Yoojoong Kim, Jeffrey F DiBerto, Kuglae Kim, Isabella S Glenn, Tia A Tummino, Sijie Huang, John J Irwin, Olga O Tarkhanova, Yurii S Moroz, Georgios Skiniotis, Andrew C Kruse, Brian K Shoichet, Bryan L Roth
AlphaFold2 structures guide prospective ligand discovery. Science (New York, N.Y.) 384 (6702) (2024)
Ian S Knight, Olivier Mailhot, Khanh G Tang, John J Irwin
DockOpt: A Tool for Automatic Optimization of Docking Models. Journal of chemical information and modeling (2024)
Jiankun Lyu, Nicholas J Kapolka, Ryan Gumpper, Assaf Alon, Liang Wang, Manish Kumar Jain, Ximena Barros-Álvarez, Kensuke Sakamoto, Yoojoong Kim, Jeffrey F DiBerto, Kuglae Kim, Isabella S Glenn, Tia A Tummino, Sijie Huang, John J Irwin, Olga O Tarkhanova, Yurii S Moroz, Georgios Skiniotis, Andrew C Kruse, Brian K Shoichet, Bryan L Roth
AlphaFold2 structures guide prospective ligand discovery. Science (New York, N.Y.) 384 (6702) (2024)
Ian S Knight, Olivier Mailhot, Khanh G Tang, John J Irwin
DockOpt: A Tool for Automatic Optimization of Docking Models. Journal of chemical information and modeling 64 (3) (2024)
Ian S Knight, Olivier Mailhot, Khanh G Tang, John J Irwin
DockOpt: A Tool for Automatic Optimization of Docking Models. Journal of chemical information and modeling 64 (3) (2024)
Jiankun Lyu, Nicholas J Kapolka, Ryan Gumpper, Assaf Alon, Liang Wang, Manish Kumar Jain, Ximena Barros-Álvarez, Kensuke Sakamoto, Yoojoong Kim, Jeffrey F DiBerto, Kuglae Kim, Isabella S Glenn, Tia A Tummino, Sijie Huang, John J Irwin, Olga O Tarkhanova, Yurii S Moroz, Georgios Skiniotis, Andrew C Kruse, Brian K Shoichet, Bryan L Roth
AlphaFold2 structures guide prospective ligand discovery. Science (New York, N.Y.) 384 (6702) (2024)
Jiankun Lyu, Nicholas J Kapolka, Ryan Gumpper, Assaf Alon, Liang Wang, Manish Kumar Jain, Ximena Barros-Álvarez, Kensuke Sakamoto, Yoojoong Kim, Jeffrey F DiBerto, Kuglae Kim, Isabella S Glenn, Tia A Tummino, Sijie Huang, John J Irwin, Olga O Tarkhanova, Yurii S Moroz, Georgios Skiniotis, Andrew C Kruse, Brian K Shoichet, Bryan L Roth
AlphaFold2 structures guide prospective ligand discovery. Science (New York, N.Y.) 384 (6702) (2024)
Ian S Knight, Olivier Mailhot, Khanh G Tang, John J Irwin
DockOpt: A Tool for Automatic Optimization of Docking Models. Journal of chemical information and modeling 64 (3) (2024)
Ian S Knight, Olivier Mailhot, Khanh G Tang, John J Irwin
DockOpt: A Tool for Automatic Optimization of Docking Models. Journal of chemical information and modeling 64 (3) (2024)
Ian S Knight, Olivier Mailhot, Khanh G Tang, John J Irwin
DockOpt: A Tool for Automatic Optimization of Docking Models. Journal of chemical information and modeling 64 (3) (2024)
Jiankun Lyu, Nicholas J Kapolka, Ryan Gumpper, Assaf Alon, Liang Wang, Manish Kumar Jain, Ximena Barros-Álvarez, Kensuke Sakamoto, Yoojoong Kim, Jeffrey F DiBerto, Kuglae Kim, Isabella S Glenn, Tia A Tummino, Sijie Huang, John J Irwin, Olga O Tarkhanova, Yurii S Moroz, Georgios Skiniotis, Andrew C Kruse, Brian K Shoichet, Bryan L Roth
AlphaFold2 structures guide prospective ligand discovery. Science (New York, N.Y.) (2024)
Ian S Knight, Olivier Mailhot, Khanh G Tang, John J Irwin
DockOpt: A Tool for Automatic Optimization of Docking Models. Journal of chemical information and modeling 64 (3) (2024)
Jiankun Lyu, Nicholas J Kapolka, Ryan Gumpper, Assaf Alon, Liang Wang, Manish Kumar Jain, Ximena Barros-Álvarez, Kensuke Sakamoto, Yoojoong Kim, Jeffrey F DiBerto, Kuglae Kim, Isabella S Glenn, Tia A Tummino, Sijie Huang, John J Irwin, Olga O Tarkhanova, Yurii S Moroz, Georgios Skiniotis, Andrew C Kruse, Brian K Shoichet, Bryan L Roth
AlphaFold2 structures guide prospective ligand discovery. Science (New York, N.Y.) 384 (6702) (2024)
Jiankun Lyu, Nicholas J Kapolka, Ryan Gumpper, Assaf Alon, Liang Wang, Manish Kumar Jain, Ximena Barros-Álvarez, Kensuke Sakamoto, Yoojoong Kim, Jeffrey F DiBerto, Kuglae Kim, Isabella S Glenn, Tia A Tummino, Sijie Huang, John J Irwin, Olga O Tarkhanova, Yurii S Moroz, Georgios Skiniotis, Andrew C Kruse, Brian K Shoichet, Bryan L Roth
AlphaFold2 structures guide prospective ligand discovery. Science (New York, N.Y.) 384 (6702) (2024)
Jiankun Lyu, Nicholas J Kapolka, Ryan Gumpper, Assaf Alon, Liang Wang, Manish Kumar Jain, Ximena Barros-Álvarez, Kensuke Sakamoto, Yoojoong Kim, Jeffrey F DiBerto, Kuglae Kim, Isabella S Glenn, Tia A Tummino, Sijie Huang, John J Irwin, Olga O Tarkhanova, Yurii S Moroz, Georgios Skiniotis, Andrew C Kruse, Brian K Shoichet, Bryan L Roth
AlphaFold2 structures guide prospective ligand discovery. Science (New York, N.Y.) (2024)
Fangyu Liu, Cheng-Guo Wu, Chia-Ling Tu, Isabella S Glenn, Justin G Meyerowitz, Anat Levit Kaplan, Jiankun Lyu, Zhiqiang Cheng, Olga O Tarkhanova, Yurii S Moroz, John J Irwin, Wenhan Chang, Brian K Shoichet, Georgios Skiniotis
Large library docking identifies positive allosteric modulators of the calcium-sensing receptor. Science (New York, N.Y.) 385 (6715) (2024)
Jiankun Lyu, John J Irwin, Brian K Shoichet
Modeling the expansion of virtual screening libraries. Nature chemical biology (2023)
Benjamin I Tingle, Khanh G Tang, Mar Castanon, John J Gutierrez, Munkhzul Khurelbaatar, Chinzorig Dandarchuluun, Yurii S Moroz, John J Irwin
ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery. Journal of chemical information and modeling (2023)
Benjamin I Tingle, Khanh G Tang, Mar Castanon, John J Gutierrez, Munkhzul Khurelbaatar, Chinzorig Dandarchuluun, Yurii S Moroz, John J Irwin
ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery. Journal of chemical information and modeling 63 (4) (2023)
Benjamin I Tingle, Khanh G Tang, Mar Castanon, John J Gutierrez, Munkhzul Khurelbaatar, Chinzorig Dandarchuluun, Yurii S Moroz, John J Irwin
ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery. Journal of chemical information and modeling (2023)
Benjamin I Tingle, Khanh G Tang, Mar Castanon, John J Gutierrez, Munkhzul Khurelbaatar, Chinzorig Dandarchuluun, Yurii S Moroz, John J Irwin
ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery. Journal of chemical information and modeling 63 (4) (2023)
Matthew S Smith, Ian S Knight, Rian C Kormos, Joseph G Pepe, Peter Kunach, Marc I Diamond, Sarah H Shahmoradian, John J Irwin, William F DeGrado, Brian K Shoichet
Docking for molecules that bind in a symmetric stack with SymDOCK. bioRxiv : the preprint server for biology (2023)
Benjamin I Tingle, John J Irwin
Large-Scale Docking in the Cloud. Journal of chemical information and modeling (2023)
Benjamin I Tingle, Khanh G Tang, Mar Castanon, John J Gutierrez, Munkhzul Khurelbaatar, Chinzorig Dandarchuluun, Yurii S Moroz, John J Irwin
ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery. Journal of chemical information and modeling 63 (4) (2023)
Benjamin I Tingle, Khanh G Tang, Mar Castanon, John J Gutierrez, Munkhzul Khurelbaatar, Chinzorig Dandarchuluun, Yurii S Moroz, John J Irwin
ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery. Journal of chemical information and modeling 63 (4) (2023)
Benjamin I Tingle, Khanh G Tang, Mar Castanon, John J Gutierrez, Munkhzul Khurelbaatar, Chinzorig Dandarchuluun, Yurii S Moroz, John J Irwin
ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery. Journal of chemical information and modeling 63 (4) (2023)
Stefan Gahbauer, Chelsea DeLeon, João M Braz, Veronica Craik, Hye Jin Kang, Xiaobo Wan, Xi-Ping Huang, Christian B Billesbølle, Yong-Feng Liu, Tao Che, Ishan Deshpande, Madison Jewell, Elissa A Fink, Ivan S Kondratov, Yurii S Moroz, John J Irwin, Allan I Basbaum, Bryan L Roth, Brian K Shoichet
Docking for EP4R antagonists active against inflammatory pain. Nature communications 14 (1) (2023)
Elissa A Fink, Jun Xu, Harald Hübner, Joao M Braz, Philipp Seemann, Charlotte Avet, Veronica Craik, Dorothée Weikert, Maximilian F Schmidt, Chase M Webb, Nataliya A Tolmachova, Yurii S Moroz, Xi Ping Huang, Chakrapani Kalyanaraman, Stefan Gahbauer, Geng Chen, Zheng Liu, Matthew P Jacobson, John J Irwin, Michel Bouvier, Yang Du, Brian K Shoichet, Allan I Basbaum, Peter Gmeiner
Structure-based discovery of nonopioid analgesics acting through the α 2A -adrenergic receptor. Science (New York, N.Y.) 377 (6614) (2022)
Anat Levit Kaplan, Danielle N Confair, Kuglae Kim, Ximena Barros-Álvarez, Ramona M Rodriguiz, Ying Yang, Oh Sang Kweon, Tao Che, John D McCorvy, David N Kamber, James P Phelan, Luan Carvalho Martins, Vladimir M Pogorelov, Jeffrey F DiBerto, Samuel T Slocum, Xi-Ping Huang, Manish Kumar Jain, Michael J Robertson, Ouliana Panova, Alpay B Seven, Autumn Q Wetsel, William C Wetsel, John J Irwin, Georgios Skiniotis, Brian K Shoichet, Bryan L Roth, Jonathan A Ellman
Bespoke library docking for 5-HT 2A receptor agonists with antidepressant activity. Nature 610 (7932) (2022)
Stefan Gahbauer, Galen J Correy, Marion Schuller, Matteo P Ferla, Yagmur Umay Doruk, Moira M Rachman, Taiasean Wu, Morgan E Diolati, Siyi Wang, R Jeffrey Neitz, Daren Fearon, Dmytro S Radchenko, Yurii S Moroz, John J Irwin, Adam R Renslo, Jenny C Taylor, Jason E Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K Shoichet, Brian K Shoichet
Structure-based inhibitor optimization for the Nsp3 Macrodomain of SARS-CoV-2. bioRxiv : the preprint server for biology (2022)
Marion Schuller, Galen J Correy, Stefan Gahbauer, Daren Fearon, Taiasean Wu, Roberto Efraín Díaz, Iris D Young, Luan Carvalho Martins, Dominique H Smith, Ursula Schulze-Gahmen, Tristan W Owens, Ishan Deshpande, Gregory E Merz, Aye C Thwin, Justin T Biel, Jessica K Peters, Michelle Moritz, Nadia Herrera, Huong T Kratochvil, null null, Anthony Aimon, James M Bennett, José Brandão-Neto, Aina E Cohen, Alexandre Dias, Alice Douangamath, Louise Dunnett, Oleg Fedorov, Matteo P Ferla, Martin R Fuchs, Tyler J Gorrie-Stone, James M Holton, Michael G Johnson, Tobias Krojer, George Meigs, Ailsa J Powell, Johannes Gregor Matthias Rack, Victor L Rangel, Silvia Russi, Rachael E Skyner, Clyde A Smith, Alexei S Soares, Jennifer L Wierman, Kang Zhu, Peter O'Brien, Natalia Jura, Alan Ashworth, John J Irwin, Michael C Thompson, Jason E Gestwicki, Frank von Delft, Brian K Shoichet, Brian K Shoichet, Ivan Ahel
Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Science advances 7 (16) (2021)
Xiaobo Wan, Tangpo Yang, Adolfo Cuesta, Xiaming Pang, Trent E Balius, John J Irwin, Brian K Shoichet, Jack Taunton
Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking. Journal of the American Chemical Society 142 (11) (2020)
John J Irwin, Khanh G Tang, Jennifer Young, Chinzorig Dandarchuluun, Benjamin R Wong, Munkhzul Khurelbaatar, Yurii S Moroz, John W Mayfield, Roger A Sayle
ZINC20-A Free Ultralarge-Scale Chemical Database for Ligand Discovery. Journal of chemical information and modeling 60 (12) (2020)
Joshua Pottel, Duncan Armstrong, Ling Zou, Alexander Fekete, Xi Ping Huang, Hayarpi Torosyan, Dallas Bednarczyk, Steven Whitebread, Barun Bhhatarai, Guiqing Liang, Hong Jin, Seyyed Nassir Ghaemi, Samuel T Slocum, Katalin V Lukacs, John J Irwin, Ellen L Berg, Kathleen M Giacomini, Bryan L Roth, Brian K Shoichet, Laszlo Urban
The activities of drug inactive ingredients on biological targets. Science (New York, N.Y.) 369 (6502) (2020)
John J Irwin, Garrett Gaskins, Teague Sterling, Michael M Mysinger, Michael J Keiser
Predicted Biological Activity of Purchasable Chemical Space. Journal of chemical information and modeling 58 (1) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

John J Irwin