<?xml version="1.0" encoding="utf-8"?>
<export-example>
  <doc>
    <id>7913</id>
    <completedYear/>
    <publishedYear>2021</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>102021</pageFirst>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue>2</issue>
    <volume>24</volume>
    <type>article</type>
    <publisherName>CellPress</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">A Multi-Pronged Approach Targeting SARS-CoV-2 Proteins Using Ultra-Large Virtual Screening</title>
    <abstract language="eng">Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), previously known as 2019 novel coronavirus (2019-nCoV), has spread rapidly across the globe, creating an unparalleled global health burden and spurring a deepening economic crisis. As of July 7th, 2020, almost seven months into the outbreak, there are no approved vaccines and few treatments available. Developing drugs that target multiple points in the viral life cycle could serve as a strategy to tackle the current as well as future coronavirus pandemics. Here we leverage the power of our recently developed in silico screening platform, VirtualFlow, to identify inhibitors that target SARS-CoV-2. VirtualFlow is able to efficiently harness the power of computing clusters and cloud-based computing platforms to carry out ultra-large scale virtual screens. In this unprecedented structure-based multi-target virtual screening campaign, we have used VirtualFlow to screen an average of approximately 1 billion molecules against each of 40 different target sites on 17 different potential viral and host targets in the cloud. In addition to targeting the active sites of viral enzymes, we also target critical auxiliary sites such as functionally important protein-protein interaction interfaces. This multi-target approach not only increases the likelihood of finding a potent inhibitor, but could also help identify a collection of anti-coronavirus drugs that would retain efficacy in the face of viral mutation. Drugs belonging to different regimen classes could be combined to develop possible combination therapies, and top hits that bind at highly conserved sites would be potential candidates for further development as coronavirus drugs. Here, we present the top 200 in silico hits for each target site. While in-house experimental validation of some of these compounds is currently underway, we want to make this array of potential inhibitor candidates available to researchers worldwide in consideration of the pressing need for fast-tracked drug development.</abstract>
    <parentTitle language="eng">iScience</parentTitle>
    <identifier type="doi">10.26434/chemrxiv.12682316</identifier>
    <enrichment key="PeerReviewed">yes</enrichment>
    <author>Christoph Gorgulla</author>
    <submitter>Konstantin Fackeldey</submitter>
    <author>Krishna M. Padmanabha Das</author>
    <author>Kendra E Leigh</author>
    <author>Marco Cespugli</author>
    <author>Patrick D. Fischer</author>
    <author>Zi-Fu Wang</author>
    <author>Guilhem Tesseyre</author>
    <author>Shreya Pandita</author>
    <author>Alex Shnapir</author>
    <author>Anthony Calderaio</author>
    <author>Colin Hutcheson</author>
    <author>Minko Gechev</author>
    <author>Alexander Rose</author>
    <author>Noam Lewis</author>
    <author>Erez Yaffe</author>
    <author>Roni Luxenburg</author>
    <author>Henry D. Herce</author>
    <author>Vedat Durmaz</author>
    <author>Thanos D. Halazonetis</author>
    <author>Konstantin Fackeldey</author>
    <author>Justin J. Patten</author>
    <author>Alexander Chuprina</author>
    <author>Igor Dziuba</author>
    <author>Alla Plekhova</author>
    <author>Yurii Moroz</author>
    <author>Dmytro Radchenko</author>
    <author>Olga Tarkhanova</author>
    <author>Irina Yavnyuk</author>
    <author>Christian C. Gruber</author>
    <author>Ryan Yust</author>
    <author>Dave Payne</author>
    <author>Anders M. Näär</author>
    <author>Mark N. Namchuk</author>
    <author>Robert A. Davey</author>
    <author>Gerhard Wagner</author>
    <author>Jamie Kinney</author>
    <author>Haribabu Arthanari</author>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="persons" number="fackeldey">Fackeldey, Konstantin</collection>
    <collection role="projects" number="no-project">no-project</collection>
    <collection role="institutes" number="MSoCP">Modeling and Simulation of Complex Processes</collection>
  </doc>
  <doc>
    <id>9301</id>
    <completedYear>2023</completedYear>
    <publishedYear>2024</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>e202300262</pageFirst>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue>1</issue>
    <volume>43</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>2023-10-13</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">A community effort in SARS-CoV-2 drug discovery</title>
    <parentTitle language="eng">Molecular Informatics</parentTitle>
    <identifier type="doi">https://doi.org/10.1002/minf.202300262</identifier>
    <enrichment key="AcceptedDate">13.10.2023</enrichment>
    <enrichment key="PeerReviewed">yes</enrichment>
    <author>Johannes Schimunek</author>
    <author>Philipp Seidl</author>
    <author>Katarina Elez</author>
    <author>Tim Hempel</author>
    <author>Tuan Le</author>
    <author>Frank Noé</author>
    <author>Simon Olsson</author>
    <author>Lluís Raich</author>
    <author>Robin Winter</author>
    <author>Hatice Gokcan</author>
    <author>Filipp Gusev</author>
    <author>Evgeny M. Gutkin</author>
    <author>Olexandr Isayev</author>
    <author>Maria G. Kurnikova</author>
    <author>Chamali H. Narangoda</author>
    <author>Roman Zubatyuk</author>
    <author>Ivan P. Bosko</author>
    <author>Konstantin V. Furs</author>
    <author>Anna D. Karpenko</author>
    <author>Yury V. Kornoushenko</author>
    <author>Mikita Shuldau</author>
    <author>Artsemi Yushkevich</author>
    <author>Mohammed B. Benabderrahmane</author>
    <author>Patrick Bousquet-Melou</author>
    <author>Ronan Bureau</author>
    <author>Beatrice Charton</author>
    <author>Bertrand C. Cirou</author>
    <author>Gérard Gil</author>
    <author>William J. Allen</author>
    <author>Suman Sirimulla</author>
    <author>Stanley Watowich</author>
    <author>Nick Antonopoulos</author>
    <author>Nikolaos Epitropakis</author>
    <author>Agamemnon Krasoulis</author>
    <author>Vassilis Itsikalis</author>
    <author>Stavros Theodorakis</author>
    <author>Igor Kozlovskii</author>
    <author>Anton Maliutin</author>
    <author>Alexander Medvedev</author>
    <author>Petr Popov</author>
    <author>Mark Zaretckii</author>
    <author>Hamid Eghbal-Zadeh</author>
    <author>Christina Halmich</author>
    <author>Sepp Hochreiter</author>
    <author>Andreas Mayr</author>
    <author>Peter Ruch</author>
    <author>Michael Widrich</author>
    <author>Francois Berenger</author>
    <author>Ashutosh Kumar</author>
    <author>Yoshihiro Yamanishi</author>
    <author>Kam Y. J. Zhang</author>
    <author>Emmanuel Bengio</author>
    <author>Yoshua Bengio</author>
    <author>Moksh J. Jain</author>
    <author>Maksym Korablyov</author>
    <author>Cheng-Hao Liu</author>
    <author>Gilles Marcou</author>
    <author>Enrico Glaab</author>
    <author>Kelly Barnsley</author>
    <author>Suhasini M. Iyengar</author>
    <author>Mary Jo Ondrechen</author>
    <author>V. Joachim Haupt</author>
    <author>Florian Kaiser</author>
    <author>Michael Schroeder</author>
    <author>Luisa Pugliese</author>
    <author>Simone Albani</author>
    <author>Christina Athanasiou</author>
    <author>Andrea Beccari</author>
    <author>Paolo Carloni</author>
    <author>Giulia D’Arrigo</author>
    <author>Eleonora Gianquinto</author>
    <author>Jonas Goßen</author>
    <author>Anton Hanke</author>
    <author>Benjamin P. Joseph</author>
    <author>Daria B. Kokh</author>
    <author>Sandra Kovachka</author>
    <author>Candida Manelfi</author>
    <author>Goutam Mukherjee</author>
    <author>Abraham Muñiz-Chicharro</author>
    <author>Francesco Musiani</author>
    <author>Ariane Nunes-Alves</author>
    <author>Giulia Paiardi</author>
    <author>Giulia Rossetti</author>
    <author>S. Kashif Sadiq</author>
    <author>Francesca Spyrakis</author>
    <author>Carmine Talarico</author>
    <author>Alexandros Tsengenes</author>
    <author>Rebecca C. Wade</author>
    <author>Conner Copeland</author>
    <author>Jeremiah Gaiser</author>
    <author>Daniel R. Olson</author>
    <author>Amitava Roy</author>
    <author>Vishwesh Venkatraman</author>
    <author>Travis J. Wheeler</author>
    <author>Haribabu Arthanari</author>
    <author>Klara Blaschitz</author>
    <author>Marco Cespugli</author>
    <author>Vedat Durmaz</author>
    <author>Konstantin Fackeldey</author>
    <author>Patrick D. Fischer</author>
    <author>Christoph Gorgulla</author>
    <author>Christian Gruber</author>
    <author>Karl Gruber</author>
    <author>Michael Hetmann</author>
    <author>Jamie E. Kinney</author>
    <author>Krishna M. Padmanabha Das</author>
    <author>Shreya Pandita</author>
    <author>Amit Singh</author>
    <author>Georg Steinkellner</author>
    <author>Guilhem Tesseyre</author>
    <author>Gerhard Wagner</author>
    <author>Zi-Fu Wang</author>
    <author>Ryan J. Yust</author>
    <author>Dmitry S. Druzhilovskiy</author>
    <author>Dmitry A. Filimonov</author>
    <author>Pavel V. Pogodin</author>
    <author>Vladimir Poroikov</author>
    <author>Anastassia V. Rudik</author>
    <author>Leonid A. Stolbov</author>
    <author>Alexander V. Veselovsky</author>
    <author>Maria De Rosa</author>
    <author>Giada De Simone</author>
    <author>Maria R. Gulotta</author>
    <author>Jessica Lombino</author>
    <author>Nedra Mekni</author>
    <author>Ugo Perricone</author>
    <author>Arturo Casini</author>
    <author>Amanda Embree</author>
    <author>D. Benjamin Gordon</author>
    <author>David Lei</author>
    <author>Katelin Pratt</author>
    <author>Christopher A. Voigt</author>
    <author>Kuang-Yu Chen</author>
    <author>Yves Jacob</author>
    <author>Tim Krischuns</author>
    <author>Pierre Lafaye</author>
    <author>Agnès Zettor</author>
    <author>M. Luis Rodríguez</author>
    <author>Kris M. White</author>
    <author>Daren Fearon</author>
    <author>Frank Von Delft</author>
    <author>Martin A. Walsh</author>
    <author>Dragos Horvath</author>
    <author>Charles L. Brooks III</author>
    <author>Babak Falsafi</author>
    <author>Bryan Ford</author>
    <author>Adolfo García-Sastre</author>
    <author>Sang Yup Lee</author>
    <author>Nadia Naffakh</author>
    <author>Alexandre Varnek</author>
    <author>Günter Klambauer</author>
    <author>Thomas M. Hermans</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>COVID-19</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>drug discovery</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>machine learning</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SARS-CoV-2</value>
    </subject>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="persons" number="fackeldey">Fackeldey, Konstantin</collection>
    <collection role="institutes" number="MSoCP">Modeling and Simulation of Complex Processes</collection>
    <collection role="institutes" number="Mathematical Algorithmic Intelligence">Mathematical Algorithmic Intelligence</collection>
    <collection role="institutes" number="PaDC">Parallel and Distributed Computing</collection>
    <collection role="persons" number="gorgulla">Gorgulla, Christoph</collection>
    <collection role="projects" number="MathPlusAA1-15">MathPlusAA1-15</collection>
  </doc>
</export-example>
