Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors

Elissa A. Fink (Contributor)
Conner Bardine (Contributor)
Stefan Gahbauer (Contributor)
Isha Singh (Contributor)
Tyler C. Detomasi (Contributor)
Kris White (Contributor)
Shuo Gu (Contributor)
Xiaobo Wan (Contributor)
Jun Chen (Contributor)
Beatrice Ary (Contributor)
Isabella Glenn (Contributor)
Joseph O'Connell (Contributor)
Henry O'Donnell (Contributor)
Pavla Fajtová (Contributor)
Jiankun Lyu (Contributor)
Seth Vigneron (Contributor)
Nicholas J. Young (Contributor)
Ivan S. Kondratov (Contributor)
Arghavan Alisoltani (Contributor)
Lacy M. Simons (Contributor)
Ramon Lorenzo Redondo (Contributor)
Egon Anderson Ozer (Contributor)
Judd Franklin Hultquist (Contributor)
Anthony J. O'Donoghue (Contributor)
Yurii S. Moroz (Contributor)
Jack Taunton (Contributor)
Adam R. Renslo (Contributor)
John J. Irwin (Contributor)
A. Garcia-Sastre (Contributor)
Brian K. Shoichet (Contributor)
Charles S. Craik (Contributor)

Dataset

Date made available	Jun 28 2023
Publisher	Protein Data Bank (PDB)

DOI
10.2210/pdb8DIH/pdb

Access Dataset

https://www.wwpdb.org/pdb?id=pdb_00008dih

1 Article

Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Fink, E. A., Bardine, C., Gahbauer, S., Singh, I., Detomasi, T. C., White, K., Gu, S., Wan, X., Chen, J., Ary, B., Glenn, I., O'Connell, J., O'Donnell, H., Fajtová, P., Lyu, J., Vigneron, S., Young, N. J., Kondratov, I. S., Alisoltani, A. & Simons, L. M. & 11 others, Lorenzo-Redondo, R., Ozer, E. A., Hultquist, J. F., O'Donoghue, A. J., Moroz, Y. S., Taunton, J., Renslo, A. R., Irwin, J. J., García-Sastre, A., Shoichet, B. K. & Craik, C. S., Aug 2023, In: Protein Science. 32, 8, e4712.
Research output: Contribution to journal › Article › peer-review

Open Access
11 Scopus citations

Cite this

Fink, E. A. (Contributor), Bardine, C. (Contributor), Gahbauer, S. (Contributor), Singh, I. (Contributor), Detomasi, T. C. (Contributor), White, K. (Contributor), Gu, S. (Contributor), Wan, X. (Contributor), Chen, J. (Contributor), Ary, B. (Contributor), Glenn, I. (Contributor), O'Connell, J. (Contributor), O'Donnell, H. (Contributor), Fajtová, P. (Contributor), Lyu, J. (Contributor), Vigneron, S. (Contributor), Young, N. J. (Contributor), Kondratov, I. S. (Contributor), Alisoltani, A. (Contributor), Simons, L. M. (Contributor), Lorenzo-Redondo, R. (Contributor), Ozer, E. A. (Contributor), Hultquist, J. F. (Contributor), O'Donoghue, A. J. (Contributor), Moroz, Y. S. (Contributor), Taunton, J. (Contributor), Renslo, A. R. (Contributor), Irwin, J. J. (Contributor), García-Sastre, A. (Contributor), Shoichet, B. K. (Contributor), Craik, C. S. (Contributor) (Jun 28 2023). Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Data Bank (PDB). 10.2210/pdb8DIH/pdb

Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors

DOI

Access Dataset

Research output

Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors

Cite this