Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery
arXiv:2001.07773 · doi:10.1186/s13321-019-0387-y
Abstract
Recently Bosc et al. (J Cheminform 11(1): 4, 2019), published an article describing a case study that directly compares conformal predictions with traditional QSAR methods for large-scale predictions of target-ligand binding. We consider this study to be very important. Unfortunately, we have found several issues in the authors' approach as well as in the presentation of their findings.