Review
Open access
Jul 2026
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...
Hongryul Yoon, Ri Han, Ji-Woon Kim et al.
· Briefings in Bioinformatics · 0 citations