Ying Ye

Comparator-Dependent Druggability and Safety of Spiro-Terpenoid Scaffolds: A Proteome-Scale Pocket-Transfer Screen

Proteome-scale screening is attractive for polypharmacology and safety assessment but is often dominated by computationally expensive docking and opaque target-prediction models. We developed a ligand-conditioned pocket-transfer workflow that combines public chemical structures, experimentally observed template ligands...