Table 1

Comparison of the two benchmark datasets over the level-1 ATC codes.

ATC-SMILESChen-2012 [4]Overlapped
CodeAnatomical/Pharmacological Group(#drugs)(#drugs)(#drugs)
AAlimentary tract and metabolism618540517
BBlood and blood-forming organs158133126
CCardiovascular system625591581
DDermatologicals455421402
GGenito urinary system and sex hormones285248245
HSystemic hormonal preparations, excl. sex hormones and insulins143126123
JAntiinfectives for systemic use621521501
LAntineoplastic and immunomodulating agents402232223
MMusculo-skeletal system227208204
NNervous system826737724
PAntiparasitic products, insecticides and repellents138127122
RRespiratory system462427419
SSensory organs415390376
VVarious252211204
Total #drugs (counted by virtual drugs defined in [4])562749124767
Total #drugs (counted by the number of identical SMILES sequences)454538833785
ATC-SMILESChen-2012 [4]Overlapped
CodeAnatomical/Pharmacological Group(#drugs)(#drugs)(#drugs)
AAlimentary tract and metabolism618540517
BBlood and blood-forming organs158133126
CCardiovascular system625591581
DDermatologicals455421402
GGenito urinary system and sex hormones285248245
HSystemic hormonal preparations, excl. sex hormones and insulins143126123
JAntiinfectives for systemic use621521501
LAntineoplastic and immunomodulating agents402232223
MMusculo-skeletal system227208204
NNervous system826737724
PAntiparasitic products, insecticides and repellents138127122
RRespiratory system462427419
SSensory organs415390376
VVarious252211204
Total #drugs (counted by virtual drugs defined in [4])562749124767
Total #drugs (counted by the number of identical SMILES sequences)454538833785
Table 1

Comparison of the two benchmark datasets over the level-1 ATC codes.

ATC-SMILESChen-2012 [4]Overlapped
CodeAnatomical/Pharmacological Group(#drugs)(#drugs)(#drugs)
AAlimentary tract and metabolism618540517
BBlood and blood-forming organs158133126
CCardiovascular system625591581
DDermatologicals455421402
GGenito urinary system and sex hormones285248245
HSystemic hormonal preparations, excl. sex hormones and insulins143126123
JAntiinfectives for systemic use621521501
LAntineoplastic and immunomodulating agents402232223
MMusculo-skeletal system227208204
NNervous system826737724
PAntiparasitic products, insecticides and repellents138127122
RRespiratory system462427419
SSensory organs415390376
VVarious252211204
Total #drugs (counted by virtual drugs defined in [4])562749124767
Total #drugs (counted by the number of identical SMILES sequences)454538833785
ATC-SMILESChen-2012 [4]Overlapped
CodeAnatomical/Pharmacological Group(#drugs)(#drugs)(#drugs)
AAlimentary tract and metabolism618540517
BBlood and blood-forming organs158133126
CCardiovascular system625591581
DDermatologicals455421402
GGenito urinary system and sex hormones285248245
HSystemic hormonal preparations, excl. sex hormones and insulins143126123
JAntiinfectives for systemic use621521501
LAntineoplastic and immunomodulating agents402232223
MMusculo-skeletal system227208204
NNervous system826737724
PAntiparasitic products, insecticides and repellents138127122
RRespiratory system462427419
SSensory organs415390376
VVarious252211204
Total #drugs (counted by virtual drugs defined in [4])562749124767
Total #drugs (counted by the number of identical SMILES sequences)454538833785
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