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  A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening

Gorgulla, C., Padmanabha Das, K. M., Leigh, K. E., Cespugli, M., Fischer, P. D., Wang, Z.-F., et al. (2021). A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening. iScience, 24(2): 102021. doi:10.1016/j.isci.2020.102021.

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Genre: Journal Article

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 Creators:
Gorgulla, Christoph1, Author
Padmanabha Das, Krishna M.1, Author
Leigh, Kendra E.2, Author           
Cespugli, Marco1, Author
Fischer, Patrick D.1, Author
Wang, Zi-Fu1, Author
Tesseyre, Guilhem1, Author
Pandita, Shreya1, Author
Shnapir, Alec1, Author
Calderaio, Anthony1, Author
Gechev, Minko1, Author
Rose, Alexander1, Author
Lewis, Noam1, Author
Hutcheson, Colin1, Author
Yaffe, Erez1, Author
Luxenburg, Roni1, Author
Herce, Henry D.1, Author
Durmaz, Vedat1, Author
Halazonetis, Thanos D.1, Author
Fackeldey, Konstantin1, Author
Patten, Justin J.1, AuthorChuprina, Alexander1, AuthorDziuba, Igor1, AuthorPlekhova, Alla1, AuthorMoroz, Yurii1, AuthorRadchenko, Dmytro1, AuthorTarkhanova, Olga1, AuthorYavnyuk, Irina1, AuthorGruber, Christian1, AuthorYust, Ryan1, AuthorPayne, Dave1, AuthorNäär, Anders M.1, AuthorNamchuk, Mark N.1, AuthorDavey, Robert A.1, AuthorWagner, Gerhard1, AuthorKinney, Jamie1, AuthorArthanari, Haribabu1, Author more..
Affiliations:
1External Organizations, ou_persistent22              
2Sofja Kovalevskaja Group, Max Planck Institute of Biophysics, Max Planck Society, ou_2253651              

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 Abstract: The unparalleled global effort to combat the continuing severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic over the last year has resulted in promising prophylactic measures. However, a need still exists for cheap, effective therapeutics and targeting multiple points in the viral life cycle could help tackle the current as well as future coronaviruses. Here we leverage our recently developed, ultra-large scale in silico screening platform, VirtualFlow, to search for inhibitors that target SARS-CoV-2. In this unprecedented structure-based virtual campaign, we screened roughly 1 billion molecules against each of 40 different target sites on 17 different potential viral and host targets. In addition to targeting the active sites of viral enzymes, we also targeted critical auxiliary sites such as functionally important protein-protein interactions.

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Language(s): eng - English
 Dates: 2020-10-282020-08-032020-12-292021-02-19
 Publication Status: Published online
 Pages: 32
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.isci.2020.102021
Other: https://libkey.io/libraries/2385/10.1016/j.isci.2020.102021
BibTex Citekey: gorgulla_multi-pronged_2021
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Title: iScience
Source Genre: Journal
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Publ. Info: Amsterdam ; Bosten ; London ; New York ; Oxford ; Paris ; Philadelphia ; San Diego ; St. Louis : Elsevier
Pages: - Volume / Issue: 24 (2) Sequence Number: 102021 Start / End Page: - Identifier: ISSN: 2589-0042
CoNE: https://pure.mpg.de/cone/journals/resource/2589-0042