Classifying and scoring of molecules with the NGN: new datasets, significance tests, and generalization

BMC Bioinformatics

Table 4 A summary of the datasets used in classification experiments. † The range and threshold information was not provided in [2] and [3] for the BBB and FXa datasets, respectively.

Dataset	Dataset Full Name	Size	N ⁺	N ⁻	Range	θ	Units	Reference
AR	Androgen Receptor	202	146	56	[<−3.56, 2.27]	−3.56	logRBA	[24][18]
BBB	Blood Brain Barrier	415	276	139	†	†	pK_i	[2]
BZR	Benzodiazepine Receptor	405	230	175	[<4.2, 9.5]	7.0	pIC₅₀	[1]
Cox2	Cyclooxygenase 2	467	273	194	[<4.0, 9.0]	6.5	pIC₅₀	[1][25]
DHFR	Dihydrofolate Reductase	756	302	454	[<3.0, 10.5]	6.0	pIC₅₀	[1]
ER	Estrogen Receptor	232	131	101	[<−4.50, 2.60]	−4.50	logRBA	[24][17][16]
FXa	Factor Xa	435	279	156	†	†	pK_i	[3]

ISSN: 1471-2105