From Holo Pockets to Electron Density: GPT-style Drug Design with Density

arXiv:2605.08767v2 Announce Type: replace Abstract: 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)....

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