Pharmacophoric-constrained heterogeneous graph transformer model for molecular property prediction

Abstract

Informative molecular representation is a vital prerequisite in artificial intelligence-driven de novo drug discovery, however, mapping the pharmacophoric information is underexploited by the atom-level based molecular graph representation. Here, the authors design a multi-level based Pharmacophoric-constrained heterogeneous graph transformer (PharmHGT) to better capture the pharmacophore structure and chemical information.