AI RESEARCH
From Holo Pockets to Electron Density: GPT-style Drug Design with Density
arXiv CS.AI
•
ArXi:2605.08767v1 Announce Type: new Recent advances in generative modeling have enabled significant progress in structure-based drug design (SBDD). Existing methods typically condition molecule generation on empty binding pockets from holo complexes, overlooking informative components such as the filler (ligands and solvent). Here, we leverage low-resolution electron density (ED) derived from the filler as a physically grounded condition for \textit{de novo} drug design.