Xiao-Peng Li

A set of optimized 3D-MoRSE descriptors for molecular representation

Accurate early-stage prediction of molecular properties and toxicity is critical for reducing cost and attrition in drug discovery. Here, we develop and evaluate an optimized 3D-MoRSE (OPT3D) molecular representation that introduces a tunable distance-scale factor to better capture informative interatomic distance re...