For docking with Vina, the compound SMILES notations provided with DUDE-Z were transformed into RDKit 27 mol objects and preprocessed with the same toolkit. Hydrogen atoms were added according to the protonation states provided by DUDE-Z. The molecules then went through sanitization (i.e., detecting chemistry errors and standardizing structural properties) and embedding (i.e., adding 3D coordinates), and an optimized 3D conformation was generated using the MMFF94 force field . Subsequently, atom and bond types were assigned with the MoleculePreparation.prepare function of the Meeko software package (to ensure compatibility with Vina). The prepared molecule structures were stored in pdbqt format, ready for docking. Docking Docking with Vina was performed using Python scripts with default settings, except for the following: the exhaustiveness parameter, which indicates the number of conformation searches to run in parallel, was set to 32, and the number of poses generated for each compound was 30. A complete list of docking parameters used for docking with Vina is available in the Supporting Information.