CDD Vault enhances drug discovery by embedding AI and AI⁺ modules into a unified, chemically aware platform. It supports small molecules, biologics, peptides, and ADCs while standardizing structures, sequences, conjugation details, and assays within a single, context-rich environment. Users can apply deep learning to identify similar compounds and novel bioisosteres, perform 3D protein folding with AlphaFold2 or ESMFold, and simulate ligand–protein docking with DiffDock, including scoring and interactive visualizations, all within CDD Vault. These capabilities create a fully integrated workflow for registration, assay data management, visualization, search, and modeling that empowers multidisciplinary teams to collaborate and accelerate innovation.