A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening
Christoph Gorgulla, Krishna Mohan Das, Kendra E. Leigh, Marco Cespugli, Patrick D. Fischer, Zifu Wang, Guilhem Tesseyre, Shreya Pandita, Alec Shnapir, Anthony Calderaio, Minko Gechev, Alexander Rose, Noam Lewis, Colin Hutcheson, Erez Yaffe, Roni Luxenburg, Henry D. Herce, Vedat Durmaz, Thanos D. Halazonetis, Konstantin Fackeldey, J. J. Patten, Alexander Chuprina, Igor Dziuba, Alla Plekhova, Yurii S. Moroz, Dmytro S. Radchenko, Olga O. Tarkhanova, Irina Yavnyuk, Christian Gruber, Ryan Yust, Dave Payne, Anders M. Näär, Mark Namchuk, Robert A. Davey, Gerhard Wagner, Jamie Kinney, Haribabu Arthanari
Abstract
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.