BiophysicsbioRxiv
qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron density maps
G. C. van Zundert, B. M. Hudson, D. A. Keedy…·H. van den Bedem
qFit-ligand identifies unmodeled ligand conformations in crystal structures, revealing 29% of drug-like molecules exhibit conformational heterogeneity that could improve drug design.
DOI 10.1021/acs.jmedchem.8b01292