First, all the reported molecules were carefully drawn using MarvinSketch 56 software. Then, all the drawn molecules were cleaned in 3D and converted into a sybyl.mol2 file, which was used for docking with our in-house CANDOCK software package (version 0.6.0) using default parameters with 20,000 max num possible and 20% top seed percent (Figure ). CANDOCK source code is available on GitHub at . The docking was done with a PD-L1 homodimer crystal structure (PDB ID: 5N2F). We selected the binding site based on the coordinates of the crystal ligand in the protein structure (ligand ID:8HW). Then, radial-meanreduced-6 (RMR6) was used as "Selector" parameters for docking to select the top pose . Next, the top pose of each docked compound was selected, and its docking score was recalculated using all the available 96 different potential energy functions in CANDOCK Cohen's kappa score were selected and top in each class was selected for the EGNN model. Thus, the normalized docking score vector for each molecule in the EGNN model is represented using RCR15 and RCC15 normalized potential energy scoring functions as 𝐲 3839%J ∈ ℝ C (Figure ).