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. Author manuscript; available in PMC: 2013 Nov 19.
Published in final edited form as: Chem Res Toxicol. 2012 Nov 2;25(11):2378–2385. doi: 10.1021/tx300247r

Table 5.

Characteristics of QSAR models for the antitarget sets.

Activity Name End-
point		 Number of
compounds
Training set / Test
set		 Number
of
models		 R2
training
set		 Q2
training
set		 Average
R2of test
set during
L10%Out		 R2
test
set		 Coverage,%
5-hydroxytryptamine 1B
receptor antagonist		 IC50 297 / 74 8 0.83 0.79 0.63±0.02 0.67 100.0
5-hydroxytryptamine 1B
receptor antagonist		 Ki 266 / 66 7 0.73 0.66 0.55±0.06 0.72 100.0
5-hydroxytryptamine 2A
receptor antagonist		 IC50 555/143 13 0.83 0.78 0.74±0.02 0.71 98.6
5-hydroxytryptamine 2A
receptor antagonist		 Ki 1010/252 13 0.72 0.65 0.58±0.05 0.59 99.6
5-hydroxytryptamine 2C
receptor antagonist		 IC50 128/32 18 0.77 0.73 0.66±0.03 0.58 100.0
5-hydroxytryptamine 2C
receptor antagonist		 Ki 487/121 14 0.74 0.66 0.53±0.02 0.62 99.2
alpha1a adrenergic receptor
antagonist		 IC50 438/111 16 0.79 0.73 0.58±0.02 0.72 98.2
alpha1a adrenergic receptor
antagonist		 Ki 1366/344 5 0.83 0.79 0.75±0.02 0.80 97.0
alpha1b adrenergic receptor
antagonist		 Ki 410/102 17 0.73 0.66 0.54±0.03 0.63 100.0
alpha-2A adrenergic
receptor antagonist		 IC50 109/27 16 0.88 0.84 0.77±0.04 0.75 100.0
alpha-2A adrenergic
receptor antagonist		 Ki 525/131 17 0.84 0.79 0.68±0.03 0.77 99.2
amine oxidase [flavin-
containing] A inhibitor		 IC50 286/71 9 0.80 0.75 0.58±0.02 0.72 100.0
amine oxidase [flavin-containing] A inhibitor Ki 60/15 5 0.73 0.62 0.57±0.06 0.64 100.0
androgen receptor
antagonist		 IC50 116/29 8 0.79 0.73 0.68±0.06 0.67 100.0
carbonic anhydrase II
activator		 Kact 104/26 20 0.92 0.90 0.76±0.04 0.91 100.0
carbonic anhydrase I
activator		 Kact 108/27 12 0.98 0.97 0.92±0.01 0.93 100.0
carbonic anhydrase I
inhibitor		 Ki 935/234 11 0.91 0.86 0.73±0.02 0.86 98.3
carbonic anhydrase II
inhibitor		 Ki 866/217 7 0.87 0.79 0.74±0.04 0.76 98.6
d(1A) dopamine receptor
antagonist		 IC50 126/31 11 0.76 0.72 0.68±0.03 0.80 100.0
d(1A) dopamine receptor
antagonist		 Ki 291/73 10 0.72 0.66 0.53±0.02 0.57 100.0
d3 dopamine receptor
antagonist		 Ki 822 / 206 9 0.73 0.66 0.59±0.02 0.62 98.0
delta-type opioid receptor
antagonist		 Ki 1044/261 16 0.75 0.70 0.60±0.04 0.65 98.5
estrogen receptor antagonist IC50 402 / 100 4 0.66 0.61 0.66±0.05 0.70 97.0
estrogen receptor
antagonist		 Ki 255/68 13 0.76 0.71 0.66±0.04 0.70 100.0
kappa-type opioid receptor
antagonist		 Ki 884/221 7 0.74 0.67 0.59±0.04 0.65 100.0
mu-type opioid receptor
antagonist		 IC50 545/136 7 0.67 0.61 0.60±0.03 0.70 97.8
mu-type opioid receptor
antagonist		 Ki 1354/338 4 0.69 0.62 0.60±0.02 0.60 96.7
sodium- and chloride-
dependent GABA
transporter 1 antagonist		 IC50 75/19 10 0.9 0.86 0.80±0.03 0.89 100.0
sodium-dependent
dopamine transporter
antagonist		 IC50 920 / 230 5 0.7 0.65 0.65±0.04 0.67 98.3
sodium-dependent
dopamine transporter
antagonist		 Ki 655/164 7 0.77 0.69 0.59±0.04 0.64 100.0
sodium-dependent serotonin
transporter antagonist		 IC50 796 / 199 7 0.8 0.75 0.67±0.02 0.69 97.5
sodium-dependent serotonin
transporter antagonist		 Ki 823 / 206 2 0.72 0.65 0.62±0.01 0.61 95.6