Expanding Automated Multiconformer Ligand Modeling to Macrocycles and Fragments
Jessica Flowers, Nathaniel Echols, G.J. Correy, Priyadarshini Jaishankar, Takaya Togo, Adam R. Renslo, Henry van den Bedem, James S. Fraser, Stephanie A. M. Wankowicz
The paper improves qFit-ligand to better model ligand conformations in structural data, enhancing analysis of conformational heterogeneity in ligand-bound structures.
eLife · Jun 30, 2025Peer-reviewedBiophysics