Rosetta 's Predictive Ability for Low-Affinity Ligand Binding in Fragment-Based Drug Discovery
E. Okwei, S. Smith, B. J. Bender, B. Allison, S. Ganguly, A. Geanes, X. Zhang, K. Ledwitch, J. Meiler
This study evaluates RosettaLigand's ability to predict low-affinity ligand binding in fragment-based drug discovery using NMR data and finds it ranks binders with an AUC of 0.74.
bioRxiv · Oct 18, 2022Biochemistry