Tc-43/SMARCA2_VHL_MolecularGlue_Designs_6HAY

SMARCA2–VHL Molecular Glue Designs (PDB 6HAY) 884 small molecules generated de novo by the Technetium TC-43.ai engine (GA-II), conditioned on the SMARCA2 bromodomain–VHL interface of the ternary complex 6HAY (2.24 Å), so that one molecule spans both partners. Each molecule was constructed against this pocket rather than selected from a compound library — docking (AutoDock Vina) came afterwards, to place and score the generated molecules in the site. Each is supplied as a… See the full description on the dataset page: https://huggingface.co/datasets/Tc-43/SMARCA2_VHL_MolecularGlue_Designs_6HAY.