The receptor grid for AutoDock Vina 53 docking against DRD2 (PDB ID: 6CM4 52 ) was performed using DockStream . The PDB file for 6CM4 was first downloaded from the Protein Data Bank. One monomer unit was extracted and refined using PDBFixer through the DockStream wrapper. The prepared grid was centered at (x, y, z) = (9.93, 5.85, -9.58) with a search box of 15Å x 15Å x 15Å. Docking for all experiments were performed with DockStream using the following protocol: embed sampled SMILES with RDKit Universal Force Field (UFF) with 600 maximum convergence iterations and execute AutoDock Vina docking parallelized over 36 CPU cores (Intel(R) Xeon(R) Platinum 8360Y processors).