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Table 1 Statistical data of the generated hypothesis employing HypoGen

From: Exploration for novel inhibitors showing back-to-front approach against VEGFR-2 kinase domain (4AG8) employing molecular docking mechanism and molecular dynamics simulations

Hypo no

Total costa

Cost difference

RMSDb

Correlation

Featuresc

Max fit

Hypo1

111.95

71.22

0.7

0.97

HyAli, 2HyB,RA

11.4

Hypo 2

113.31

69.86

0.7

0.96

HyAli, 2HyB,RA

11.5

Hypo 3

116.45

66.71

0.8

0.95

HyAli,HyB,RA,HBA

11.9

Hypo 4

116.47

66.69

1.0

0.94

HBA, HBD 2HyB

10.7

Hypo 5

117.11

66.05

0.9

0.94

HyAli,HyB,RA,HBA

11.5

Hypo 6

119.51

63.65

1.0

0.93

HBA,HBD,2HyB

11.26

Hypo 7

119.52

63.65

0.9

0.95

HBA,2HyB,RA

12.65

Hypo 8

119.82

63.35

0.9

0.94

HBA,Hy-Ali,HD,RA

12.33

Hypo 9

119.94

63.23

1.2

0.91

HBA,Hy-Ali,2HyB, RA

11.98

Hypo10

120.52

62.65

1.1

0.91

HBA,HBD,HY-Ali

7.8

  1. aCost difference between the null and the total cost. The null cost, the fixed cost and the configuration cost were found to be 183.177, 101.77 and 19.91, respectively
  2. bRMSD-Root Mean Square Deviation
  3. cHyP- Hydrophobic, RA- Ring Aromatic, Hy-Ali-Hydrophobic Aliphatic, HBA-Hydrogen Bond Acceptor, HBD-Hydrogen Bond Donor