We used PD-1/PD-L1 small molecule inhibition data for 762 compounds from four patents to train our models: WO 2015/034820 A1 7 and WO 2015/160641 A2 37 by BMS (674 compounds), A homogeneous time-resolved fluorescence (HTRF) binding assay was used to show activity against PD-1/PD-L1 interaction in the patents. However, the patents did not list individual IC50 values for all compounds but provided a range of inhibition with different molecules. Therefore, we trained a binary classifier with cutoffs for both datasets to treat a molecule as "High potency" or "Low potency" (Figure ). If the reported IC50 of a molecule is less than or equal to 100 nM in the patent it was considered as a "High potency" molecule, otherwise it was considered as a "Low potency" molecule. This threshold was selected as it is the only common threshold value among four patents (Table ). It should be noted that the actual value of IC50 should not be considered here as our experiments with multiple replicates were not able to obtain exactly reported results for some molecules in the patents (see IC50 value of compound 4a in Table , BMS-1 annotated with 6-100 nM in the WO 2015/034820 A1 patent 7 ) since our experimental conditions were different from the conditions reported in patents (See HTRF assay part in the experimental section). Therefore, we consider positive prediction (high potency) based on our experimental IC50 value as compared to the upper limit of a BMS control molecule (compound 4a/BMS-1) in WO 2015/034820 A1 patent . The training dataset of 762 small molecules with the BMS or Incyte annotation is shown in Supporting Information File (TrainingData.xlsx).