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, R. Fonseca, A. Heliou, P. Suresh, K. Borrelli, T. Day, J. S. Fraser, 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.
bioRxiv · Jan 25, 2018Biophysics