Skip to main content

Table 1 Results of the top 10 pharmacophore hypotheses generated by the HypoGen algorithm

From: Potent bace-1 inhibitor design using pharmacophore modeling, in silico screening and molecular docking studies

Hypothesis

Total cost

Cost differencea

RMSD

Corr. (r)

Featuresb

Test set correlation coefficient

Hypo 1

81.24

121.98

0.804

0.977

HBD, PI, RA, HY, HY

0.917

Hypo 2

81.44

121.78

0.813

0.976

HBD, PI, RA, HY, HY

0.902

Hypo 3

81.80

121.42

0.836

0.975

HBD, PI, RA, HY, HY

0.882

Hypo 4

82.13

121.09

0.852

0.974

HBD, PI, RA, HY, HY

0.861

Hypo 5

83.00

120.22

0.907

0.971

HBD, PI, RA, HY, HY

0.899

Hypo 6

85.49

117.73

1.035

0.962

HBD, PI, RA, HY, HY

0.901

Hypo 7

86.57

116.65

1.082

0.959

HBD, PI, RA, HY, HY

0.872

Hypo 8

86.75

116.47

1.085

0.958

HBD, PI, RA, HY

0.859

Hypo 9

86.87

116.35

1.098

0.957

HBD, PI, RA, HY, HY

0.862

Hypo 10

87.53

115.9

1.111

0.956

HBD, PI, RA, HY, HY

0.875

  1. Null cost = 203.22; fixed cost = 74.77; configuration cost = 15.59.
  2. aCost difference = null cost – total cost.
  3. bHBD, hydrogen-bond donor; PI, positive ionizable; RA, ring aromatic; HY, hydrophobic.