A community effort in SARS‐CoV‐2 drug discovery
In: ISSN: 1868-1743, 2023
Online
academicJournal
Zugriff:
International audience ; The COVID‐19 pandemic continues to pose a substantial threat to human lives and is likely to do so for years to come. Despite the availability of vaccines, searching for efficient small‐molecule drugs that are widely available, including in low‐ and middle‐income countries, is an ongoing challenge. In this work, we report the results of an open science community effort, the “Billion molecules against Covid‐19 challenge”, to identify small‐molecule inhibitors against SARS‐CoV‐2 or relevant human receptors. Participating teams used a wide variety of computational methods to screen a minimum of 1 billion virtual molecules against 6 protein targets. Overall, 31 teams participated, and they suggested a total of 639,024 molecules, which were subsequently ranked to find ‘consensus compounds’. The organizing team coordinated with various contract research organizations (CROs) and collaborating institutions to synthesize and test 878 compounds for biological activity against proteases (Nsp5, Nsp3, TMPRSS2), nucleocapsid N, RdRP (only the Nsp12 domain), and (alpha) spike protein S. Overall, 27 compounds with weak inhibition/binding were experimentally identified by binding‐, cleavage‐, and/or viral suppression assays and are presented here. Open science approaches such as the one presented here contribute to the knowledge base of future drug discovery efforts in finding better SARS‐CoV‐2 treatments.
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A community effort in SARS‐CoV‐2 drug discovery
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Autor/in / Beteiligte Person: | Schimunek, Johannes ; Seidl, Philipp ; Elez, Katarina ; Hempel, Tim ; Le, Tuan ; Noé, Frank ; Olsson, Simon ; Raich, Lluís ; Winter, Robin ; Gokcan, Hatice ; Gusev, Filipp ; Gutkin, Evgeny ; Isayev, Olexandr ; Kurnikova, Maria ; Narangoda, Chamali ; Zubatyuk, Roman ; Bosko, Ivan ; Furs, Konstantin ; Karpenko, Anna ; Kornoushenko, Yury ; Shuldau, Mikita ; Yushkevich, Artsemi ; Benabderrahmane, Mohammed ; Bousquet-Melou, Patrick ; Bureau, Ronan ; Charton, Beatrice ; Cirou, Bertrand ; Gil, Gérard ; Allen, William ; Sirimulla, Suman ; Watowich, Stanley ; Antonopoulos, Nick ; Epitropakis, Nikolaos ; Krasoulis, Agamemnon ; Pitsikalis, Vassilis ; Theodorakis, Stavros ; Kozlovskii, Igor ; Maliutin, Anton ; Medvedev, Alexander ; Popov, Petr ; Zaretckii, Mark ; Eghbal-Zadeh, Hamid ; Halmich, Christina ; Hochreiter, Sepp ; Mayr, Andreas ; Ruch, Peter ; Widrich, Michael ; Berenger, Francois ; Kumar, Ashutosh ; Yamanishi, Yoshihiro ; Zhang, Kam ; Bengio, Emmanuel ; Bengio, Yoshua ; Jain, Moksh ; Korablyov, Maksym ; Liu, Cheng-Hao ; Gilles, Marcous ; Glaab, Enrico ; Barnsley, Kelly ; Iyengar, Suhasini ; Ondrechen, Mary Jo ; Haupt, V. Joachim ; Kaiser, Florian ; Schroeder, Michael ; Pugliese, Luisa ; Albani, Simone ; Athanasiou, Christina ; Beccari, Andrea ; Carloni, Paolo ; d'Arrigo, Giulia ; Gianquinto, Eleonora ; Goßen, Jonas ; Hanke, Anton ; Joseph, Benjamin ; Kokh, Daria ; Kovachka, Sandra ; Manelfi, Candida ; Mukherjee, Goutam ; Muñiz-Chicharro, Abraham ; Musiani, Francesco ; Nunes-Alves, Ariane ; Paiardi, Giulia ; Rossetti, Giulia ; Sadiq, S. Kashif ; Spyrakis, Francesca ; Talarico, Carmine ; Tsengenes, Alexandros ; Wade, Rebecca ; Copeland, Conner ; Gaiser, Jeremiah ; Olson, Daniel ; Roy, Amitava ; Venkatraman, Vishwesh ; Wheeler, Travis ; Arthanari, Haribabu ; Blaschitz, Klara ; Cespugli, Marco ; Durmaz, Vedat ; Fackeldey, Konstantin ; Fischer, Patrick ; Gorgulla, Christoph ; Gruber, Christian ; Gruber, Karl ; Hetmann, Michael ; Kinney, Jamie ; Das, Krishna ; Pandita, Shreya ; Singh, Amit ; Steinkellner, Georg ; Tesseyre, Guilhem ; Wagner, Gerhard ; Wang, Zi-Fu ; Yust, Ryan ; Druzhilovskiy, Dmitry ; Filimonov, Dmitry ; Pogodin, Pavel ; Poroikov, Vladimir ; Rudik, Anastassia ; Stolbov, Leonid ; Veselovsky, Alexander ; de Rosa, Maria ; Simone, Giada De ; Gulotta, Maria ; Lombino, Jessica ; Mekni, Nedra ; Perricone, Ugo ; Casini, Arturo ; Embree, Amanda ; Gordon, D. Benjamin ; Lei, David ; Pratt, Katelin ; Voigt, Christopher ; Chen, Kuang-Yu ; Jacob, Yves ; Krischuns, Tim ; Lafaye, Pierre ; Zettor, Agnès ; Rodríguez, M. Luis ; White, Kris ; Fearon, Daren ; von Delft, Frank ; Walsh, Martin ; Horvath, Dragos ; Brooks, Charles ; Falsafi, Babak ; Ford, Bryan ; García-Sastre, Adolfo ; Lee, Sang Yup ; Naffakh, Nadia ; Varnek, Alexandre ; Klambauer, Guenter ; Hermans, Thomas ; Johannes Kepler Universität (JKU) ; Laboratoire de Photophysique et Photochimie Supramoléculaires et Macromoléculaires (PPSM) ; École normale supérieure - Cachan (ENS Cachan)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS) ; Freie Universität Berlin ; Departament de Quimica Fisica and Institut de Quimica Teorica i Computacional (IQTCUB) ; Universitat de Barcelona (UB) ; Carnegie Mellon University Pittsburgh (CMU) ; Institute for Scintillation Materials of, NASU ; National Academy of Sciences of Ukraine (NASU) ; Centre d'Etudes et de Recherche sur le Médicament de Normandie (CERMN) ; Université de Caen Normandie (UNICAEN) ; Normandie Université (NU)-Normandie Université (NU) ; CRIANN ; Centre de Ressources Informatiques de Haute-Normandie, France (CRIHAN) ; Biologie des ARN et virus influenza - RNA Biology of Influenza Virus (CNRS-UMR3569) ; Institut Pasteur Paris (IP)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité) ; Génétique moléculaire des virus à, ARN ; Institut Pasteur Paris (IP)-Centre National de la Recherche Scientifique (CNRS) ; Ingénierie des Anticorps (plate-forme) - Antibody Engineering (Platform) ; Criblage chémogénomique et biologique (Plateforme) - Chemogenomic and Biological Screening Platform (PF-CCB) ; Institut Pasteur Paris (IP)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité) |
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Zeitschrift: | ISSN: 1868-1743, 2023 |
Veröffentlichung: | HAL CCSD ; Wiley-VCH, 2023 |
Medientyp: | academicJournal |
DOI: | 10.1002/minf.202300262 |
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