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@ARTICLE{Schimunek:1037884,
      author       = {Schimunek, Johannes and Seidl, Philipp and Elez, Katarina
                      and Hempel, Tim and Le, Tuan and Noé, Frank and Olsson,
                      Simon and Raich, Lluís and Winter, Robin and Gokcan, Hatice
                      and Gusev, Filipp and Gutkin, Evgeny M. and Isayev, Olexandr
                      and Kurnikova, Maria G. and Narangoda, Chamali H. and
                      Zubatyuk, Roman and Bosko, Ivan P. and Furs, Konstantin V.
                      and Karpenko, Anna D. and Kornoushenko, Yury V. and Shuldau,
                      Mikita and Yushkevich, Artsemi and Benabderrahmane, Mohammed
                      B. and Bousquet-Melou, Patrick and Bureau, Ronan and
                      Charton, Beatrice and Cirou, Bertrand C. and Gil, Gérard
                      and Allen, William J. and Sirimulla, Suman and Watowich,
                      Stanley and Antonopoulos, Nick A. and Epitropakis, Nikolaos
                      E. and Krasoulis, Agamemnon K. and Pitsikalis, Vassilis P.
                      and Theodorakis, Stavros T. and Kozlovskii, Igor and
                      Maliutin, Anton and Medvedev, Alexander and Popov, Petr and
                      Zaretckii, Mark and Eghbal-zadeh, Hamid and Halmich,
                      Christina and Hochreiter, Sepp and Mayr, Andreas and Ruch,
                      Peter and Widrich, Michael and Berenger, Francois and Kumar,
                      Ashutosh and Yamanishi, Yoshihiro and Zhang, Kam Y. J. and
                      Bengio, Emmanuel and Bengio, Yoshua and Jain, Moksh J. and
                      Korablyov, Maksym and Liu, Cheng-Hao and Marcou, Gilles and
                      Glaab, Enrico and Barnsley, Kelly and Iyengar, Suhasini M.
                      and Ondrechen, Mary Jo and Haupt, V. Joachim and Kaiser,
                      Florian and Schroeder, Michael and Pugliese, Luisa and
                      Albani, Simone and Athanasiou, Christina and Beccari, Andrea
                      and Carloni, Paolo and D'Arrigo, Giulia and Gianquinto,
                      Eleonora and Goßen, Jonas and Hanke, Anton and Joseph,
                      Benjamin P. and Kokh, Daria B. and Kovachka, Sandra and
                      Manelfi, Candida and Mukherjee, Goutam and Muñiz-Chicharro,
                      Abraham and Musiani, Francesco and Nunes-Alves, Ariane and
                      Paiardi, Giulia and Rossetti, Giulia and Sadiq, S. Kashif
                      and Spyrakis, Francesca and Talarico, Carmine and Tsengenes,
                      Alexandros and Wade, Rebecca C. and Copeland, Conner and
                      Gaiser, Jeremiah and Olson, Daniel R. and Roy, Amitava and
                      Venkatraman, Vishwesh and Wheeler, Travis J. and Arthanari,
                      Haribabu and Blaschitz, Klara and Cespugli, Marco and
                      Durmaz, Vedat and Fackeldey, Konstantin and Fischer, Patrick
                      D. and Gorgulla, Christoph and Gruber, Christian and Gruber,
                      Karl and Hetmann, Michael and Kinney, Jamie E. and
                      Padmanabha Das, Krishna M. and Pandita, Shreya and Singh,
                      Amit and Steinkellner, Georg and Tesseyre, Guilhem and
                      Wagner, Gerhard and Wang, Zi-Fu and Yust, Ryan J. and
                      Druzhilovskiy, Dmitry S. and Filimonov, Dmitry A. and
                      Pogodin, Pavel V. and Poroikov, Vladimir and Rudik,
                      Anastassia V. and Stolbov, Leonid A. and Veselovsky,
                      Alexander V. and De Rosa, Maria and De Simone, Giada and
                      Gulotta, Maria R. and Lombino, Jessica and Mekni, Nedra and
                      Perricone, Ugo and Casini, Arturo and Embree, Amanda and
                      Gordon, D. Benjamin and Lei, David and Pratt, Katelin and
                      Voigt, Christopher A. and Chen, Kuang-Yu and Jacob, Yves and
                      Krischuns, Tim and Lafaye, Pierre and Zettor, Agnès and
                      Rodríguez, M. Luis and White, Kris M. and Fearon, Daren and
                      Von Delft, Frank and Walsh, Martin A. and Horvath, Dragos
                      and Brooks III, Charles L. and Falsafi, Babak and Ford,
                      Bryan and García-Sastre, Adolfo and Lee, Sang Yup and
                      Naffakh, Nadia and Varnek, Alexandre and Klambauer, Günter
                      and Hermans, Thomas M.},
      title        = {{A} community effort to discover small molecule
                      {SARS}-{C}o{V}-2 inhibitors},
      journal      = {Molecular informatics},
      volume       = {43},
      number       = {1},
      issn         = {1868-1743},
      address      = {Weinheim},
      publisher    = {Wiley-VCH-Verl.},
      reportid     = {FZJ-2025-01027},
      pages        = {e202300262},
      year         = {2024},
      abstract     = {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.},
      cin          = {INM-9},
      ddc          = {530},
      cid          = {I:(DE-Juel1)INM-9-20140121},
      pnm          = {899 - ohne Topic (POF4-899)},
      pid          = {G:(DE-HGF)POF4-899},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {37833243},
      UT           = {WOS:001100903100001},
      doi          = {10.1002/minf.202300262},
      url          = {https://juser.fz-juelich.de/record/1037884},
}