3D Molecular generative model

Advancements in deep generative modeling have changed the paradigm of drug discovery. Among such approaches, target-aware methods that exploit 3D structures of protein pockets were spotlighted for generating ligand molecules with their plausible …

Deep generative modeling has a strong potential to accelerate drug design. However, existing generative models often face challenges in generalization due to limited data, leading to less innovative designs with often unfavorable interactions for …