Molecular Representations

This chapter focuses on molecular representations and molecular feature engineering, a foundational discipline in computer-aided drug discovery and chemoinformatics. It systematically presents the core concepts, methodologies, and applications of drug molecular representation. First, it establishes the structural foundation, covering molecular composition (scaffolds, linkers, side chains), chemical bond types (covalent/non-covalent bonds), 3D conformations, and molecular chirality—highlighting chirality’s critical impact on drug efficacy and safety.