Turning high-throughput structural biology into predictive inhibitor design
K. L. Saar, D. Fearon, COVID Moonshot Consortium, F. von Delft, J. D. Chodera, A. A. Lee
This paper develops a machine learning framework to predict protein-ligand affinity from structural data, enabling the design of potent inhibitors against SARS-CoV-2 Main Protease.
bioRxiv · Oct 15, 2021Biophysics