Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design
Robert D. Clark, Marvin Waldman · Journal of Computer-Aided Molecular Design · 2011
The computational chemistry and cheminformatics community faces many challenges to advancing the state of the art. We discuss three of those challenges here: accurately estimating the contribution of entropy to ligand binding; reliably estimating the uncertainties in model predictions for new molecules; and being able to effectively curate the ever-expanding literature and commercial databases needed to build new models.