Table 4

Optimization of tuning parameter λ for MILES

Data set

Dissimilarity measure

Cross-validationa

λ

nb


I

Soergel

0.777

8.000

196

Dice

0.761

4.400

165

Manhattanc

0.803

4.400

130

Rogers-Tanimoto

0.801

4.000

153


II

Soergel

0.865

0.001

103

Dice

0.865

0.001

85

Manhattanc

0.877

0.022

63

Rogers-Tanimoto

0.868

0.069

72


III

Soergel

0.899

0.001

94

Dice

0.901

0.001

75

Manhattan

0.934

0.550

63

Rogers-Tanimotoc

0.935

4.400

46


IV

Soergel

0.579

0.003

125

Dice

0.544

0.031

111

Manhattan

0.690

0.550

87

Rogers-Tanimotoc

0.689

6.800

78


a The median classification accuracy for 5 replications of 5-fold cross-validation; b the number of prototype conformers selected in the set Γ; c The model selected based on the number of prototype conformers.

Fu et al. BMC Bioinformatics 2012 13(Suppl 15):S3   doi:10.1186/1471-2105-13-S15-S3

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