Out of EGNN bootstrapped predictions, we have selected 1 molecule as highly potent The D-serine end of the 4b compound forms hydrogen bonds with AThr20 and AAla121 along with a plausible hydrogen bond formation between backbone NH of ATyr123 and the oxygen in one of the two methoxy groups of the 4b molecule (Figure ). These results suggest favorable interactions of compound 4b that could dimerize PD-L1 will result in PD-1/PD-L1 inhibition.