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Table 1 Statistical results of the top 10 pharmacophore hypotheses generated by HypoGen algorithm.

From: Development, evaluation and application of 3D QSAR Pharmacophore model in the discovery of potential human renin inhibitors

Hypothesis

Total cost

Cost difference

RMSD

Correlation

Features

Hypo1

81.50

67.06

1.080

0.944

HBA, HBA, HBD, HY-AL

Hypo2

88.05

60.51

1.247

0.928

HBD, HY-AL, HY-AL, HY-AR

Hypo3

90.28

58.28

1.388

0.908

HBA, HBA, HY-AL, HY-AR

Hypo4

92.63

55.93

1.565

0.878

HBA, HBD, HY-AR, HY-AR

Hypo5

95.59

52.97

1.596

0.875

HBA, HBA, HY-AL, HY-AR

Hypo6

97.63

50.93

1.737

0.847

HBD, HBD, HY-AL, HY-AL

Hypo7

97.71

50.85

1.720

0.851

HBA, HBD, HY-AL, HY-AR

Hypo8

98.80

49.76

1.662

0.866

HBA, HBD, HY-AL, HY-AR

Hypo9

98.85

49.71

1.631

0.873

HBD, HBD, HY-AL, HY-AR

Hypo10

99.54

49.02

1.779

0.840

HBA, HBA, HBD, HY-AL

  1. Null cost = 148.56; fixed cost = 70.08; configuration cost = 16.7.
  2. aCost difference = null cost – total cost.
  3. bHBA, hydrogen-bond acceptor; HBD, hydrogen-bond donor; HY-AL, hydrophobic aliphatic; HY-AR, hydrophobic aromatic.