新闻 · arXiv cs.LG

Generating Developable 3D Molecules via Pocket-Conditioned Diffusion and Property-Aware Optimization

Drug discovery and development is time-consuming and resource-intensive, motivating computational approaches such as diffusion models for de novo drug design. Many such models follow the structure-based drug design (SBDD) paradigm, generating molecules to fit a target binding pocket. However, existing diffusion-based SBDD methods typically couple pocket and ligand representation learning, model interactions only at the atom level, and prioritize binding affinity over other developability…