Tc-43/GPR75_Inhibitor_Designs_GA-II

GPR75 Inhibitor Designs — Technetium GA-II 139 small molecules generated de novo by the Technetium TC-43.ai engine (GA-II), conditioned on the extracellular vestibule of GPR75, a first-in-class anti-obesity target. 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 docked into a rigid receptor afterwards and supplied as a full… See the full description on the dataset page: https://huggingface.co/datasets/Tc-43/GPR75_Inhibitor_Designs_GA-II.