InhibOx's STARS Network D.Phil. student Jean-Paul Ebejer, InhibOx's Dr Garrett M. Morris and Prof. Charlotte Deane of the SABS-IDC at the University of Oxford have gathered a dataset of high quality X-ray crystal structures of 708 druglike molecules, combining molecules from Open Eye's OMEGA, and the ligands of the Astex Diverse Set.
InhibOx develops novel computational methods for drug discovery. Generating high-quality, low-energy conformations of candidate drug molecules is an important aspect in the computational discovery of novel therapeutics. Towards this end, InhibOx's 