BindingDB, 9 PubChem, Probe&Drugs, 62 IUPHAR/BPS, 63 EXCAPE, and literature datasets. The data available from EquiVS and Papyrus differ in terms of accessible descrip- After standardizing molecule and protein structure representations, duplicate and con-flicting CPI data entries were removed using the conflict value filtering strategy initially applied to EquiVS data. These filtering strategies were conducted for reducing measurement noise and enhancing the reliability of the dataset used in our model training and the subsequent analysis.