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). Here, we leverage low-resolution electron density (ED) derived from the filler as a physically grounded condition for \textit{de novo} drug design. We consider two types of ED, calculated and cryo-EM/X-ray, obtainable from computational or experimental sou

Source: arXiv cs.AI — read the full report at the original publisher.

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