Tc-43/SAMTOR_Novel_Target_Designs_GA-II

SAMTOR — SAM-competitive de novo designs (Technetium GA-II) 196 small molecules across two generations, generated de novo by the Technetium TC-43.ai engine (GA-II) and conditioned on the S-adenosylmethionine (SAM) pocket of human SAMTOR. 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. With no approved drug, clinical candidate or… See the full description on the dataset page: https://huggingface.co/datasets/Tc-43/SAMTOR_Novel_Target_Designs_GA-II.