348
A. Zakharov and A. Lagunin
Activity name
N
AUC, %
Reproductive dysfunction
219
79.2
Respiratory failure
323
83.4
Sedative
1223
91.8
Sensitization
161
92.5
Skin irritative effect
1117
95.9
Teratogen
1552
90.5
Thrombocytopenia
494
81.6
Thrombocytopoiesis inhibitor
11
84.0
Thrombophlebitis
146
80.2
Torsades de pointes
90
82.2
Toxic, respiratory center
15
92.7
Ulceration
53
90.7
N number of active compounds in the training set AUC Area Under Curve, calculated by leaveone-out cross-validation procedure
Table 11.11 (continued)
Activity name
N
AUC, %
11-Beta-hydroxysteroid dehydrogenase 2 inhibitor
253
99.8
5 Hydroxytryptamine 1A agonist
1131
98.8
5 Hydroxytryptamine 2A agonist
59
95.0
5 Hydroxytryptamine 2B agonist
9
94.7
5 Hydroxytryptamine 2C antagonist
1781
98.5
5 Hydroxytryptamine 3 agonist
73
96.9
5 Hydroxytryptamine uptake inhibitor
4311
98.5
ATPase inhibitor
150
93.3
Acetylcholine M1 receptor antagonist
1263
98.8
Acetylcholine M2 receptor agonist
39
97.1
Acetylcholine M2 receptor antagonist
1374
98.9
Acetylcholinesterase inhibitor
1646
97.5
Aconitate hydratase inhibitor
22
99.2
Acyl-CoA dehydrogenase inhibitor
15
99.4
Adenosine deaminase inhibitor
165
98.4
Adenylate cyclase I inhibitor
54
99.7
Adenylate cyclase inhibitor
174
95.0
Adenylate kinase inhibitor
23
93.5
Adrenaline uptake inhibitor
2366
98.8
Alcohol dehydrogenase inhibitor
119
95.7
Aldosterone antagonist
58
87.2
Alkaline phosphatase inhibitor
336
95.7
Alpha 1a adrenoreceptor agonist
48
100.0
Alpha 1a adrenoreceptor antagonist
3142
98.2
Alpha 2a adrenoreceptor antagonist
629
98.1
Alpha galactosidase inhibitor
16
100.0
Alpha-mannosidase inhibitor
59
98.5
Aminopeptidase A inhibitor
55
99.9
Aminopeptidase N inhibitor
183
98.2
Androgen agonist
219
98.5
Arginase inhibitor
34
99.3
Table 11.12 Antitarget activities predicted by PASS 2012
A. Zakharov and A. Lagunin
Activity name
N
AUC, %
Reproductive dysfunction
219
79.2
Respiratory failure
323
83.4
Sedative
1223
91.8
Sensitization
161
92.5
Skin irritative effect
1117
95.9
Teratogen
1552
90.5
Thrombocytopenia
494
81.6
Thrombocytopoiesis inhibitor
11
84.0
Thrombophlebitis
146
80.2
Torsades de pointes
90
82.2
Toxic, respiratory center
15
92.7
Ulceration
53
90.7
N number of active compounds in the training set AUC Area Under Curve, calculated by leaveone-out cross-validation procedure
Table 11.11 (continued)
Activity name
N
AUC, %
11-Beta-hydroxysteroid dehydrogenase 2 inhibitor
253
99.8
5 Hydroxytryptamine 1A agonist
1131
98.8
5 Hydroxytryptamine 2A agonist
59
95.0
5 Hydroxytryptamine 2B agonist
9
94.7
5 Hydroxytryptamine 2C antagonist
1781
98.5
5 Hydroxytryptamine 3 agonist
73
96.9
5 Hydroxytryptamine uptake inhibitor
4311
98.5
ATPase inhibitor
150
93.3
Acetylcholine M1 receptor antagonist
1263
98.8
Acetylcholine M2 receptor agonist
39
97.1
Acetylcholine M2 receptor antagonist
1374
98.9
Acetylcholinesterase inhibitor
1646
97.5
Aconitate hydratase inhibitor
22
99.2
Acyl-CoA dehydrogenase inhibitor
15
99.4
Adenosine deaminase inhibitor
165
98.4
Adenylate cyclase I inhibitor
54
99.7
Adenylate cyclase inhibitor
174
95.0
Adenylate kinase inhibitor
23
93.5
Adrenaline uptake inhibitor
2366
98.8
Alcohol dehydrogenase inhibitor
119
95.7
Aldosterone antagonist
58
87.2
Alkaline phosphatase inhibitor
336
95.7
Alpha 1a adrenoreceptor agonist
48
100.0
Alpha 1a adrenoreceptor antagonist
3142
98.2
Alpha 2a adrenoreceptor antagonist
629
98.1
Alpha galactosidase inhibitor
16
100.0
Alpha-mannosidase inhibitor
59
98.5
Aminopeptidase A inhibitor
55
99.9
Aminopeptidase N inhibitor
183
98.2
Androgen agonist
219
98.5
Arginase inhibitor
34
99.3
Table 11.12 Antitarget activities predicted by PASS 2012