For machine learning modeling, chemical descriptors ECFP4 (Figure ), and compound SMILES themselves were used for RF and Message Passing Neural Network (MPNN), respectively. We firstly investigated the machine learning models (RF and MPNN) using only ECFP4 fingerprints (Figure ). Then, in order to investigate the effect of parallel usage of different type variables as explanatory ones, we built the models with both ECFP4 and MM-GB/SA scores (Figure ).