Dataset
The simplified molecular-input line-entry system (SMILES) and 3-dimensional structure data format (SDF) files of the dataset were downloaded from the PubChem Compound Database in National Center for Biotechnology Information (NCBI) and used in the further analyses. All 47 ligand molecules in the dataset, comprising 9 histamine agonists and 38 histamine antagonists, are shown in Table 1.