title: Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design.
abstract: 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.
authors.affiliation: Simulations Plus, Inc., Lancaster, CA 93534, USA. bob@simulations-plus.com
authors.forename: Robert D
authors.initials: RD
authors.lastname: Clark
authors.forename: Marvin
authors.initials: M
authors.lastname: Waldman
mesh_terms: D017076:Computer-Aided Design / Q000639:trends; D019992:Databases as Topic / Q000639:trends*; D006801:Humans; D048088:Informatics / Q000639:trends*; D008958:Models, Molecular