349
11 Computational Toxicology in Drug Discovery: Opportunities and Limitations
Activity name
N
AUC, %
Argininosuccinate synthase inhibitor
21
98.9
Aryl hydrocarbon receptor agonist
12
92.1
Beta 1 adrenoreceptor agonist
49
97.6
Beta 1 adrenoreceptor antagonist
677
98.9
Beta 2 adrenoreceptor agonist
683
99.5
Beta 2 adrenoreceptor antagonist
670
99.0
Butyrylcholinesterase inhibitor
952
98.9
CYP1A2 inhibitor
412
89.0
CYP2C9 inhibitor
748
90.1
CYP2D6 inhibitor
994
93.6
CYP3A4 inhibitor
1396
91.1
Ca2+-transporting ATPase inhibitor
12
86.1
Carbamoyl-phosphate synthase (ammonia) inhibitor
15
99.0
Carbonic anhydrase I inhibitor
812
99.9
Carbonic anhydrase II inhibitor
1211
99.8
Carbonic anhydrase inhibitor
1344
99.8
Catalase inhibitor
27
96.1
Catechol O methyltransferase inhibitor
58
98.2
Cyclooxygenase inhibitor
4216
96.6
Cystathionine beta-synthase inhibitor
12
99.0
Cytochrome oxidase inhibitor
11
99.9
DNA polymerase beta inhibitor
31
99.6
DOPA decarboxylase inhibitor
10
98.5
Diamine oxidase inhibitor
32
99.0
Dihydrofolate reductase inhibitor
1812
99.3
Dipeptidyl peptidase IV inhibitor
1195
99.0
Dopamine D2 antagonist
4605
98.1
Electron transport complex I inhibitor
26
98.5
Estrogen agonist
734
98.0
Excitatory amino acid transporter 2 inhibitor
44
99.9
Fumarate hydratase inhibitor
24
99.6
GABA A receptor agonist
231
94.5
GABA A receptor antagonist
2765
98.7
GABA aminotransferase inhibitor
14
85.3
GABA transporter 1 inhibitor
150
99.6
Glucocorticoid agonist
307
99.4
Glucose-6-phosphate isomerase inhibitor
22
99.9
Glutamate dehydrogenase inhibitor
34
96.0
HERG channel blocker
1207
95.2
HMG CoA reductase inhibitor
484
99.2
Heat shock protein 70 antagonist
23
96.4
Hexokinase inhibitor
193
95.6
Histamine H1 receptor antagonist
858
97.7
Histamine H2 receptor antagonist
375
98.2
Hypoxanthine phosphoribosyltransferase inhibitor
37
99.0
Insulin and insulin analogs
10
78.7
Insulin antagonist
339
96.7
Luteinizing hormone-releasing hormone antagonist
969
98.8
Table 11.12 (continued)
11 Computational Toxicology in Drug Discovery: Opportunities and Limitations
Activity name
N
AUC, %
Argininosuccinate synthase inhibitor
21
98.9
Aryl hydrocarbon receptor agonist
12
92.1
Beta 1 adrenoreceptor agonist
49
97.6
Beta 1 adrenoreceptor antagonist
677
98.9
Beta 2 adrenoreceptor agonist
683
99.5
Beta 2 adrenoreceptor antagonist
670
99.0
Butyrylcholinesterase inhibitor
952
98.9
CYP1A2 inhibitor
412
89.0
CYP2C9 inhibitor
748
90.1
CYP2D6 inhibitor
994
93.6
CYP3A4 inhibitor
1396
91.1
Ca2+-transporting ATPase inhibitor
12
86.1
Carbamoyl-phosphate synthase (ammonia) inhibitor
15
99.0
Carbonic anhydrase I inhibitor
812
99.9
Carbonic anhydrase II inhibitor
1211
99.8
Carbonic anhydrase inhibitor
1344
99.8
Catalase inhibitor
27
96.1
Catechol O methyltransferase inhibitor
58
98.2
Cyclooxygenase inhibitor
4216
96.6
Cystathionine beta-synthase inhibitor
12
99.0
Cytochrome oxidase inhibitor
11
99.9
DNA polymerase beta inhibitor
31
99.6
DOPA decarboxylase inhibitor
10
98.5
Diamine oxidase inhibitor
32
99.0
Dihydrofolate reductase inhibitor
1812
99.3
Dipeptidyl peptidase IV inhibitor
1195
99.0
Dopamine D2 antagonist
4605
98.1
Electron transport complex I inhibitor
26
98.5
Estrogen agonist
734
98.0
Excitatory amino acid transporter 2 inhibitor
44
99.9
Fumarate hydratase inhibitor
24
99.6
GABA A receptor agonist
231
94.5
GABA A receptor antagonist
2765
98.7
GABA aminotransferase inhibitor
14
85.3
GABA transporter 1 inhibitor
150
99.6
Glucocorticoid agonist
307
99.4
Glucose-6-phosphate isomerase inhibitor
22
99.9
Glutamate dehydrogenase inhibitor
34
96.0
HERG channel blocker
1207
95.2
HMG CoA reductase inhibitor
484
99.2
Heat shock protein 70 antagonist
23
96.4
Hexokinase inhibitor
193
95.6
Histamine H1 receptor antagonist
858
97.7
Histamine H2 receptor antagonist
375
98.2
Hypoxanthine phosphoribosyltransferase inhibitor
37
99.0
Insulin and insulin analogs
10
78.7
Insulin antagonist
339
96.7
Luteinizing hormone-releasing hormone antagonist
969
98.8
Table 11.12 (continued)