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Table 1 Comparison of R2 values for PLS models.

From: Classification of drug molecules considering their IC50 values using mixed-integer linear programming based hyper-boxes method

Data set

CoMFA*

CoMSIAbasic*

CoMSIAextra*

EVA*

HQSAR*

2D*

2.5D*

e-DragonPLS-7

e-DragonPLS-10

e-DragonPLS-15

AchE

0.88

0.86

0.86

0.96

0.72

0.40

0.38

0.84

0.90

0.95

BZR

0.61

0.62

0.62

0.51

0.64

0.51

0.52

0.51

0.67

0.79

COX-2

0.70

0.69

0.69

0.68

0.70

0.62

0.68

0.53

0.61

0.73

DHFR_RL

0.79

0.76

0.75

0.81

0.81

0.61

0.65

0.42

0.53

0.64

DHFR_PC

N/A

N/A

N/A

N/A

N/A

N/A

N/A

0.44

0.54

0.65

DHFR_TG

N/A

N/A

N/A

N/A

N/A

N/A

N/A

0.40

0.51

0.66

Cytochrome P450 C17

N/A

N/A

N/A

N/A

N/A

N/A

N/A

0.84

0.91

0.95

  1. * PLS results reported by Sutherland et al. [26].
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BMC Bioinformatics

ISSN: 1471-2105

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