Ji-Woon Kim

Structure-aware artificial intelligence for next-generation drug discovery: from protein–ligand modeling to generative biomolecular design

This review surveys state-of-the-art methods across drug–target interaction prediction, protein–ligand complex modeling and docking, de novo molecular generation, and biomolecule design, examining the convergence of docking, structure prediction, and molecular generation within co-folding and diffusion-based frameworks.