Table 1

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

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


Null cost = 148.56; fixed cost = 70.08; configuration cost = 16.7.

aCost difference = null cost – total cost.

bHBA, hydrogen-bond acceptor; HBD, hydrogen-bond donor; HY-AL, hydrophobic aliphatic; HY-AR, hydrophobic aromatic.

John et al. BMC Bioinformatics 2011 12(Suppl 14):S4   doi:10.1186/1471-2105-12-S14-S4

Open Data