Table 1.

Data set structural information.

Structure	Activity	End- point	-Log10(End- point), mol/L
	5-hydroxytryptamine 1B receptor antagonist	Ki	7
	5-hydroxytryptamine 2A receptor antagonist	Ki	6.45
	alpha 1a adrenergic receptor antagonist	Ki	7.95
	5-hydroxytryptamine 2C receptor antagonist	IC50	6.3
	5-hydroxytryptamine 2A receptor antagonist	IC50	5
	alpha 1a adrenergic receptor antagonist	Ki	9.7
	alpha 1b adrenergic receptor antagonist	Ki	6.59
	alpha-2A adrenergic receptor antagonist	Ki	6.36
	alpha 1b adrenergic receptor antagonist	Ki	6.66
	alpha 1a adrenergic receptor antagonist	Ki	7.55
		IC50	8
	amine oxidase [flavin-containing] A inhibitor
		IC50	7.66
	androgen receptor antagonist
	carbonic anhydrase I activator	Kact	7.52
	carbonic anhydrase II activator	Kact	6.3
	carbonic anhydrase I inhibitor	Ki	6.05
	carbonic anhydrase II inhibitor	Ki	7.92
	d(1 A) dopamine receptor antagonist	Ki	6.38
	d3 dopamine receptor antagonist	Ki	6.01
	mu-type opioid receptor antagonist	IC50	8.43
	delta-type opioid receptor antagonist	Ki	6.72
	mu-type opioid receptor antagonist	Ki	6.15
	kappa-type opioid receptor antagonist	Ki	8.82
	delta-type opioid receptor antagonist	Ki	5.79
	estrogen receptor antagonist	IC50	6.23
	estrogen receptor antagonist	Ki	7.43
		IC50	6.59
	sodium- and chloride-dependent GABA transporter 1 antagonist
	sodium-dependent dopamine transporter antagonist	IC50	8.66
	sodium-dependent serotonin transporter antagonist	Ki	8.61