Structure-based discovery of inhibitors of Mac1 domain of nonstructural protein-3 of SARS-CoV-2 by machine learning-augmented screening of chemical space
Fuqiang Ban, Rahul Ravichandran, G.J. Correy, Oleksandra Herasymenko, Madhushika Silva, Suzanne Z. Ackloo, Albina Bolotokova, Irene Chau, Elisa Gibson, Rachel Harding, Ashley Hutchinson, P. Loppnau, James S. Fraser, Matthieu Schapira, Artem R Cherkasov, Francesco Gentile
The paper uses machine learning-augmented virtual screening to discover a novel series of Mac1 inhibitors for SARS-CoV-2 NSP3, validated by experimental assays and crystallography.
Scientific Reports · Aug 3, 2026Peer-reviewedBiophysics