The chemicals interactions were retrieved from STITCH [22] , a large database of known and predicted interactions of chemicals and proteins derived from experiments, literature, databases, and so on. As mentioned in Introduction, there are three types of associations between two compounds in STITCH: (I) cooccurrence in reactions, (II) similar structures or activities, and (III) literature associations. In the downloaded STITCH chemicals interactions file: chemical_chemical.links.detailed.v2.0.tsv from http://stitch.embl.de/cgi/show_download_page.pl, there are 337,482 pairs of interactive compounds belonging solely to type I, 73,598 pairs solely in type II, 2,152,508 pairs solely in type III, 384 pairs in both type I and II, 120,936 pairs in both type I and III, 10,372 pairs in both type II and III, and 1,990 pairs in the three types, in total of 2,697,270 interactions. Each of the interaction is quantified by the interaction confidence score, which represents the likelihood that the interaction occurs. In this study, the interactions with both interactive compounds occurring in the 4,366 compounds of Group-I were extracted. As a result, 3,137 compounds with 75,949 interactions were collected to constitute the benchmark dataset of the current study (see Table 1 under the title of Group-II).