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JEDI Billion Molecules against Covid-19: compounds synthesized

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Version 3 2021-06-30, 15:32
Version 2 2021-05-20, 06:56
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posted on 2021-06-30, 15:32 authored by Tuan Le, Tim Hempel, Robin Winter, Simon Olsson, Lluís Raich, Katarina Elez, Frank Noé, Chamali NarangodaChamali Narangoda, Olexandr Isayev, Hatice Gokcan, Filipp Gusev, Roman ZubatiukRoman Zubatiuk, Maria Kurnikova, Evgeny GutkinEvgeny Gutkin, Ivan P. Bosko, Artsemi Yushkevich, Mikita Shuldau, Anna D. Karpenko, Yuri V. Kornoushenko, Adolfo García-Sastre, Konstantin Furs, Ronan Bureau, Mohammed Benabderrahmane, Nadia Naffakh, Bertrand Cirou, Patrick Bousquet-Melou, Beatrice Charton, Bryan Ford, Gérard Gil, suman sirimulla, Nikolaos Epitropakis, Agamemnon Krasoulis, Vassilis Pitsikalis, Nick Antonopoulos, Stavros Theodorakis, Johannes Schimunek, Michael Widrich, Günter Klambauer, Hamid Eghbal-zadeh, Sang Yup Lee, Philipp Seidl, Peter Ruch, Christina Halmich, Kam Zhang, Francois Berenger, Yoshihiro Yamanishi, Charles L. Brooks III, Ashutosh Kumar, Cheng-Hao Liu, Moksh Jain, Emmanuel Bengio, Yoshua Bengio, Dragos Horvath, Gilles Marcou, Alexandre Varnek, Enrico Glaab, Petr Popov, Joachim Haupt, Michael Schroeder, Florian Kaiser, Luisa Pugliese, Giulia Paiardi, Rebecca Wade, Anton Hanke, Jonas Goßen, Giulia D'Arrigo, Giulia Rossetti, Simone Albani, Francesca Spyrakis, Goutam Mukherjee, Daria Kokh, S. Kashif Sadiq, Ariane Nunes-Alves, Paolo Carloni, Francesco Musiani, Eleonora Gianquinto, Christina Athanasiou, Sandra Kovachka, Athanasios-Alexandros Tsengenes, Benjamin Joseph, Carmine Talarico, Candida Manelfi, Andrea Beccari, Vishwesh Venkatraman, Mary Jo Ondrechen, Daniel Olson, Conner Copeland, Amitava Roy, Travis Wheeler, Guilhem Tesseyre, Christoph Gorgulla, Krishna PadmanabhaDas, Gerhard Wagner, Konstantin Fackeldey, Haribabu Arthanari, Christian C. GruberChristian C. Gruber, Patrick D. Fischer, Jamie Kinney, Ryan Yust, Shreya Pandita, Zi-Fu Wang, Alexander Veselovsky, Vladimir Poroikov, Dmitry Druzhilovskiy, Leonid Stolbov, Pavel Pogodin, Boris Sobolev, Kelton Barnsley, Maria Rita Gulotta, Jessica Lombino, Giada De Simone, Ugo Perricone, Nedra Mekni, Maria De Rosa, Suhasini Iyengar, Stanley Watowich, Babak Falsafi, Georg Steinkellner, Vedat Durmaz, Marco Cespugli, Amit Singh, Karl Gruber, Michael Hetmann, Igor Kozlovskii, Mark Zaretckii, Aleksandr Medvedev, Klara Blaschitz, Maksym Korablyov, William Allen, Andre Loesekrug-Pietri, Thomas HermansThomas Hermans
On May 4th 2020 a GrandChallenge entitled "Billion molecules against Covid-19" was launched by the Joint European Disruptive Initiative (JEDI). Teams from all over the world provided lists of compounds with suspected inhibitory properties versus specific SARS-CoV-2 and human host protein targets. Here we disclose 878 compounds, which were selected by the 20 top-ranked teams ('finalists'). Some finalists teams did not have compounds produced, because they were either unstable or synthetically unfeasible. The compounds were synthesized thanks to JEDI fundraising, and are in the process of being tested in biophysical assays, cell-based assays, etc. Purity data for each compound by LC-MS (liquid chromatography mass spectrometry) is provided. The data file contains SMILES information, molecular weight, purity, and solubility information (in DMSO dimethylsulfoxide). The compounds should be active against either one of the following SARS-CoV-2 protein targets: nsp3, nsp5, nucleocapsid (N), Spike (S), or RdRp (Nsp12), or against human host target TMPRSS2. Authors are listed in random order. Some co-authors are members of the Scientific Committee or organizing team of the GrandChallenge. All work has been performed with an open science mindset, and all data will be shared in the public domain. A publication is in preparation to disclose the experimental results. In version 1 of this data set it is likely that some co-author data is missing, which will be corrected in following versions. The data has been made public by the program manager of the GrandChallenge, Prof. Thomas M. Hermans. Author contributions are also available in spreadsheet format. Please contact covid19@jedi.foundation for more information, or check https://www.jedi.foundation/


About JEDI - The Joint European Disruptive Initiative (JEDI) seeks to bring Europe in a leadership position in breakthrough technologies by launching Scientific and Technology GrandChallenges to push the frontiers of innovation. It is the European advanced research projects agency (ARPA) with a radical method based on excellence, speed, high expectations, bold risk-taking & no geographical return to solve major societal issues in environment, healthcare, digital, education, oceans & space. Driven by humanistic values, JEDI is a not-for-profit organization financed by foundations, governments, corporates and powered by the contribution of 4.100 technology and scientific leaders from academia, corporations and deeptech startups in 29 countries in Europe.

update 30/06/2021 17:32 CET: 12 additional co-authors added, and updated acknowledgement spreadsheet

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JEDI (Joint European Disruptive Initiative)

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    COVID_19therapeuticmolecular dynamicsDocking StudiesMachine Learning MethodsWeMarkov state model analysesQSAR Modelinghomology modeling approachFree energy calculationspharmacophore modelVirtual Screening ToolHPCChemoinformatics ApproachGraph neural networkdeep learning datasetdrug design effortsDocking approachesfingerprintingADMETSARS-CoV-2SARS-COV-2 Mpro;Clustering analysisMedicinal and Biomolecular Chemistry not elsewhere classifiedCheminformatics

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