A Novel Covalent Inhibitor Fragment for the SARS-CoV-2 Main Protease Identified by Target-Specific Deep Learning
pockets in future optimization efforts. Together, these results demonstrate the potential for target-specific deep learning approaches to guide the rapid screening and discovery of new inhibitor leads or drug scaffolds.
Authors
- Jeffrey S. Mugridge (ORCID: https://orcid.org/0000-0002-1553-3008)
- Xuhang Dai (ORCID: https://orcid.org/0000-0002-4460-4186)
- Yingkai Zhang (ORCID: https://orcid.org/0000-0002-4984-3354)
- Weijun Zhou (ORCID: https://orcid.org/0009-0001-8352-8200)
- Angel D Oliviera
Institutions
- New York University Shanghai (CN)
- New York University (US)
- University of Delaware (US)
Publication Details
- Journal
- ACS Chemical Biology
- Published
- 2026-05-01
- DOI
- https://doi.org/10.1021/acschembio.6c00120
- Primary Topic
- Computational Drug Discovery Methods
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- NIH Office of the Director
- National Institute of General Medical Sciences