Skip to main content

Table 8 Comparison of the external predictive accuracy \(\left( {Q_{ext}^{2} } \right)\) attained by the QuBiLS-MIDAS models with respect to the generalization ability achieved with 12 QSAR procedures

From: Examining the predictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasets

 

ACE

ACHE

BZR

COX2

DHFR

GPB

THER

THR

QuBiLS-MIDASa

0.7422

0.6309

0.5692

0.4932

0.6405

0.8283

0.7248

0.7674

QuBiLS-MIDASb

0.7255

0.5989

0.5459

0.4660

0.6405

0.8283

0.7061

0.7498

CoMFA [23]

0.49

0.47

0.00

0.29

0.59

0.42

0.54

0.63

COMSIA basic [23]

0.52

0.44

0.08

0.03

0.52

0.46

0.36

0.55

COMSIA extra [23]

0.49

0.44

0.12

0.37

0.53

0.59

0.53

0.63

EVA [23]

0.36

0.28

0.16

0.17

0.57

0.49

0.36

0.11

HQSAR [23]

0.30

0.37

0.17

0.27

0.63

0.58

0.53

−0.25

2D [23]

0.47

0.16

0.14

0.25

0.47

−0.06

0.14

0.04

2.5D [23]

0.51

0.16

0.20

0.27

0.49

0.04

0.07

0.28

O3Q [45]

0.69

0.67

0.17

0.32

0.60

0.50

0.51

0.67

O3QMFA [46]

0.45

0.61

0.13

0.37

0.59

0.29

0.49

0.60

O3A/O3Q [45]

0.54

0.65

0.24

0.28

0.53

0.41

−0.18

0.30

COSMOsar3D [46]

0.62

0.61

0.13

0.43

0.58

0.63

0.59

0.66

2D-FPT [47]

0.713 L

0.714 N

0.378 L

0.329N

0.683 N

0.667 L

0.649 L

0.737 N

  1. a \({\text{Q}}_{\text{ext}}^{2}\) values corresponding to the best model reported considering total and local-fragment QuBiLS-MIDAS indices (see Table 6)
  2. b\({\text{Q}}_{\text{ext}}^{2}\) values corresponding to the best model reported considering only total QuBiLS-MIDAS indices (see Additional file 1: Table S4)
  3. L2D-FPT-based linear models
  4. N2D-FPT-based non-linear models
  5. Italic values correspond to the best results reported in the literature and those obtained by the QuBiLS-MIDAS 3D-MDs
Back to article page

Journal of Cheminformatics

ISSN: 1758-2946

Contact us