This review synthesizes advances from a subtype-centric perspective and outlines the application of CADD techniques, including molecular docking, virtual screening (VS), pharmacophore modeling, and molecular dynamics (MD) simulations, to identify potential targets and inhibitors in receptor-positive (Luminal), HER2-positive (HER2+), and triple-negative breast cancer (TNBC). Here, ERBB2 is linked to triple-negative breast carcinoma.