Peer-Reviewed Publication
J Chem Inf Model2026;66(6):3129-3149.March 23, 2026Journal Article
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data.
Hugo MacDermott-Opeskin1, Jenke Scheen1, Cas Wognum2,3, Joshua T Horton1, Devany West1, Alexander Matthew Payne4,5, Maria A Castellanos4, Sean Colby1, Edward Griffen6, David Cousins6, Jessica Stacey6, Lauren Reid6, Jasmin Cara Aschenbrenner7, Daren Fearon7, Blake Balcomb7, Peter Marples7, Charles W E Tomlinson7, Ryan Lithgo7, Andre S Godoy8, Max Winokan7, Haim Barr9, Noa Lahav9, Michael Lavi9, Shirley Duberstein9, Galit Cohen9, Gwendolyn Fate10, Bruce Lefker10, Ralph Robinson10, Tamas Szommer11, Nick Lynch12, David D L Minh13, Van Ngoc Thuy La13, Lulu Kang14, Kate Huddleston1, Ryan Renslow1, Mallory Tollefson1, W Patrick Walters15, Cynthia Xu1, Jonny Hsu2,3, Julien St-Laurent2,3, Honore Etsmoberg2,3, Lu Zhu2,3, Andrew Quirke2,3, Mohamed Iliyas Abdul Haleem16, Irfan Alibay1, Gunjan Baid17, Benjamin Birnbaum17, Kevin P Bishop18, Hugo Bohorquez18, Ashmita Bose19, C J Brown20, Jackson Burns21, Lianjin Cai22, Ruel Cedeno23, Stephane de Cesco24, Vladimir Chupakhin25, Finlay Clark26, Daniel J Cole27, Carles Corbi-Verge28, Muhammad Danial29, Alec Davi30, Wim Dehaen31,32, Niklas Piet Doering33, Alexis Dougha34, Marie-Pierre Dréanic24, Bryce Eakin17, Anatol Ehrlich35, Rokas Elijosius36, Jozef Fülöp32, Anthony Gitter37,38, Kenneth Goossens24, Yaowen Gu39, Teresa Head-Gordon40, Laurent Hoffer18, Johan Hofmans24, Ellena Jiang35, Benjamin Kaminow4, Sina Khosravi41, Asma Feriel Khoualdi26, Eelke Bart Lenselink24, Zhirong Liu42, Yue Liu22, Sijie Liu33, Yizhou Ma43, Patrick Maher17, Imke Mayer30, Oscar Mendez-Lucio3, Antonia S J S Mey44, Julien Michel44, Floriane Montanari30, Taoyu Niu22, Ryusei Ogino45, Ashok Palaniappan46, Xiaolin Pan39, Auro Patnaik44, Long-Hung Pham47, Luis Pinto48, Justin Purnomo40, Alex Rich17, Lars Schaaf36, Christoph Schran36, Rajeev Kumar Singh49, Mounika Srilakshmi46, Satya Pratik Srivastava49, Kunyang Sun40, Zhaoxi Sun50, Valerij Talagayev33, Balamurugan Thirukonda Subramanian Balakrishnan51, Ida Titus46, Alexandre Tkatchenko19, Wojtek Treyde52, Giovanni Tricarico24, Austin Tripp53, Nopsinth Vithayapalert54, Yingze Wang40, Azmine Toushik Wasi55, Steffen Wedig36, Gerhard Wolber33, Bofei Xu42, Weijun Zhou39, Frank von Delft7, Alpha Lee56, Karla Kirkegaard57, Peter Sjö58, James S Fraser59, John D Chodera4
1Open Molecular Software Foundation, Davis, California 95618, United States.
2Valence Laboratories, Montréal, Québec H2S 3G9, Canada.
3Recursion Pharmaceuticals, Salt Lake City, Utah 84101, United States.
4Computational and Systems Biology Program, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States.
5Tri-Institutional PhD Program in Chemical Biology, Memorial Sloan Kettering Cancer Center, New York, New York 10065-6007, United States.
6MedChemica Consultancy Ltd, Macclesfield SK10 4TG, U.K.
7Diamond Light Source, Didcot OX11 0DE, U.K.
8University of Sao Paulo, São Carlos 05508-900, Brazil.
9Weizmann Institute of Science, Rehovot 76100, Israel.
10Thames Pharma Partners, Mystic, Connecticut 06355, United States.
11Centre for Medicines Discovery, University of Oxford, Oxford OX3 7FZ, U.K.
12Curlew Research, Macclesfield SK10 4TG, U.K.
13Illinois Institute of Technology, Chicago, Illinois 60616, United States.
14University of Massachusetts Amherst, Amherst, Massachusetts 01003, United States.
15Relay Therapeutics, Cambridge, Massachusetts 02139, United States.
16Life Pharma FZE, JAFZA Jebel Ali, Dubai, UAE.
17Inductive Bio, New York, New York 11238-5086, United States.
18Ontario Institute for Cancer Research, Toronto, ON M5G 0A3, Canada.
19University of Luxembourg, Luxembourg City L-1511, Luxembourg.
20Alpha29, LLC, 2259 Trevor Court, Lincoln, Nebraska 68512, United States.
21MIT, Cambridge, Massachusetts 02139, United States.
22University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States.
23Novalix, Strasbourg 67000, France.
24Galapagos NV, Mechelen 2800, Belgium.
25Simulations Plus, Research Triangle Park, Durham, North Carolina 27709, United States.
26Newcastle University, Newcastle upon Tyne NE1 7RU, U.K.
27School of Natural and Environmental Sciences, Newcastle University, Newcastle Upon Tyne NE1 7RU, U.K.
28Recursion, Salt Lake City, Utah 84101, United States.
29Shenzhen Institute of Synthetic Biology, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, China.
30Owkin, New York, New York 10010, United States.
31Department of Organic Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technická 5, Prague 6 166 28, Czech Republic.
32Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technická 5, Prague 6 166 28, Czech Republic.
33Freie Universität Berlin, Berlin 14195, Germany.
34BFA, Université Paris Cité, CNRS UMR 8251, Inserm U1133, Paris 75013, France.
35University of Vienna, Vienna 1010, Austria.
36University of Cambridge, Cambridge CB2 1PZ, U.K.
37University of Wisconsin-Madison, Madison, Wisconsin 53715, United States.
38Morgridge Institute for Research, Madison, Wisconsin 53715, United States.
39New York University, New York, New York 10012-1126, United States.
40University of California Berkeley, Berkeley, California 94720, United States.
41Mashhad University of Medical Sciences, Mashhad, Khorasan Razavi 9177899191, Iran.
42Peking University, Beijing 100871, China.
43QuantaBricks, Newark, New Jersey 07103, United States.
44University of Edinburgh, Edinburgh, Scotland EH9 3FJ, U.K.
45Japan Tobacco Inc., Minato City, Tokyo 105-6927, Japan.
46SASTRA Deemed University, Thanjavur, Tamil Nadu 613401, India.
47Imperial College London, London W12 0BZ, U.K.
48Independent Researcher, 5 Parv. Alan Turing, Paris 75013, France.
49Shiv Nadar University, Greater Noida, Uttar Pradesh 201314, India.
50Shenzhen University of Advanced Technology, Shenzhen 518107, China.
51Heidelberg University, Im Neuenheimer Feld 224, Heidelberg 69120, Germany.
52University of Oxford, Oxford OX1 3PS, U.K.
53Valence Laboratories, Montreal, Quebec H2S 3G9, Canada.
54VISTEC, Pa Yup Nai 21210, Thailand.
55Shahjalal University of Science and Technology, Sylhet 3114, Bangladesh.
56PostEra, Cambridge, Massachusetts 02142, United States.
57Stanford University School of Medicine, Stanford, California 94305-5101, United States.
58Drugs for Neglected Diseases Initiative, Geneva 1202, Switzerland.
59University of California San Francisco, San Francisco, California 94115, United States.
Abstract
Computational blind challenges offer critical, unbiased opportunities to assess and accelerate scientific progress, as demonstrated by a breadth of breakthroughs over the past decade. We report the outcomes and key insights from an open science community blind challenge focused on computational methods in drug discovery, using lead optimization data from the AI-driven Structure-enabled Antiviral P…
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