Table 1: MDDR activity classes for DS1 dataset.

Activity indexActivity classActive molecules Pairwise similarity (mean)

31420Renin inhibitors 11300.290
71523HIV protease inhibitors 7500.198
37110Thrombin inhibitors 8030.180
31432Angiotensin II AT1 antagonists 9430.229
42731Substance P antagonists 12460.149
06233Substance P antagonists 7520.140
062455HT reuptake inhibitors 3590.122
07701D2 antagonists 3950.138
062355HT1A agonists 8270.133
78374Protein kinase C inhibitors 4530.120
78331Cyclooxygenase inhibitors 6360.108