Table 2. Breakdown of the 3,883 drug compounds in the benchmark dataset according to the 14 ATC classes (cf. Eq.1).
Subset | Name | Number of drugs |
---|---|---|
Alimentary tract and metabolism | 540 | |
Blood and blood forming organs | 133 | |
Cardiovascular system | 591 | |
Dermatologicals | 421 | |
Genito-urinary system and sex hormones | 248 | |
Systemic hormonal preparations, excluding sex hormones and insulins | 126 | |
Antiinfectives for systemic use | 521 | |
Antineoplastic and immunomodulating agents | 232 | |
Musculo-skeletal system | 208 | |
Nervous system | 737 | |
Antiparasitic products, insecticides and repellents | 127 | |
Respiratory system | 427 | |
Sensory organs | 390 | |
Various | 211 | |
Number of total virtual drugs | 4,912a | |
Number of total structural different drugs | 3,883b |
a The number of virtual drugs is counted as follows: for a structurally same drug, its contribution to the total number of virtual drugs is 2 if it occurs in two different ATC classes; that is 3 if it occurs in three different ATC classes; and so forth.
b Of the 3,883 structural different drugs, 3,295 belong to one class, 370 to two classes, 110 to three classes, 37 to four classes, 27 to five classes, and 44 to six classes. See Supporting Information S1 for the detailed drug codes listed in each of 14 ATC-classes.