Comparative analysis of molecular 3D metrics in fragment space and beyond
Tom Dekker, Maikel Wijtmans, Iwan J. P. de Esch · Drug Discovery Today · 2025
), plane of best fit (PBF) and/or principal moment of inertia (PMI). In this study, we review these 3D metrics and perform systematic cheminformatic analyses. Furthermore, we explore the use of alternative metrics that consider atom hybridization for the assessment of molecular shape. Although our analysis is grounded in a fragment-based context, the insights gained are broadly applicable across the drug discovery phases.