- Working with InhibOx
InhibOx & University of Oxford publish comparison of conformation generation methods in JCIM
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 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 just published a comparison of several freely-available conformer generation methods in the Journal of Chemical Information and Modeling (http://dx.doi.org/10.1021/ci2004658), and compared these with the "conformation import" method in Chemical Computing Group's MOE. The open source or freely-available methods included in the comparison were Balloon, Confab, Frog2, and RDKit.
The methods were compared for their ability to reproduced high-resolution X-ray crystal structures of drug-like small molecules. This set consists of 708 molecules and was assembled from two sources: that used in the validationo of Open Eye's OMEGA, and the ligands of the Astex Diverse Set. The validation set used for this comparison is included as part of the Supporting Information, and is also available from http://www.inhibox.com/conformers.