Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design

Authors: Clark RD, Waldman M
Publication: J Comput Aided Mol Des
Keywords: curation drug design, entropy molecular design, prediction, predictive uncertainty, quantitative structure–activity relationship (QSAR)
Software: MedChem Studio™
Division: Simulations Plus

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.

By Robert D Clark & Marvin Waldman